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NCID-ZINC04403041

 MMsINC code: MMs02384539
Type: Neutral
Formula: C30H48O3
SMILES:   OC1CCC2(C(CC(=O)C3=C2C(=O)CC2(C)C3(CCC2C(CCCC(C)C)C)C)C1(C)C
)C
InChI:   InChI=1/C30H48O3/c1-18(2)10-9-11-19(3)20-12-15-29(7)26-21(31)16-23-27(4,5)24(33)13-14-28(23,6)25(26)22(32)17-30(20,29)8/h18-20,23-24,33H,9-17H2,1-8H3/t19-,20-,23+,24+,28+,29+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.711 g/mol  logS: -8.82245  SlogP: 6.917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555839  Sterimol/B1: 2.98395  Sterimol/B2: 4.3421  Sterimol/B3: 4.92831
  Sterimol/B4: 5.00695  Sterimol/L: 21.1575 
 
 Surface and Volume Properties
  Accessible surface: 721.237  Positive charged surface: 501.035  Negative charged surface: 220.202  Volume: 485.125
  Hydrophobic surface: 503.05  Hydrophilic surface: 218.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.