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NCID-ZINC05848000

 MMsINC code: MMs02507146
Type: Neutral
Formula: C30H48O3
SMILES:   OC1CCC2(C(CCC3(C2CC=C2C4CC(CCC4(CCC23C)C)(C(O)=O)C)C)C1(C)C)
C
InChI:   InChI=1/C30H48O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22-,23-,26+,27+,28-,29-,30+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=259.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.711 g/mol  logS: -8.62175  SlogP: 7.2336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167615  Sterimol/B1: 2.45739  Sterimol/B2: 4.24465  Sterimol/B3: 6.02635
  Sterimol/B4: 6.94379  Sterimol/L: 14.9536 
 
 Surface and Volume Properties
  Accessible surface: 645.588  Positive charged surface: 458.687  Negative charged surface: 186.901  Volume: 468.75
  Hydrophobic surface: 427.044  Hydrophilic surface: 218.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs02507147
NCID-ZINC05848000