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NCID-ZINC05440574

 MMsINC code: MMs02463301
Type: Neutral
Formula: C30H50O4
SMILES:   O1CC(CC(O)C1C(O)(C)C)C1CCC2(C=3C(CCC12C)C1(C(CC=3)C(C)(C)C(O
)CC1)C)C
InChI:   InChI=1/C30H50O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-25,31-33H,9-17H2,1-7H3/t18-,19-,20+,22+,23-,24+,25-,28-,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=294.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.726 g/mol  logS: -7.20053  SlogP: 5.4894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828579  Sterimol/B1: 3.44559  Sterimol/B2: 3.70133  Sterimol/B3: 4.14675
  Sterimol/B4: 5.75662  Sterimol/L: 19.1619 
 
 Surface and Volume Properties
  Accessible surface: 683.543  Positive charged surface: 506.45  Negative charged surface: 177.093  Volume: 486.75
  Hydrophobic surface: 492.024  Hydrophilic surface: 191.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.