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NCID-ZINC05179114

 MMsINC code: MMs02445653
Type: Neutral
Formula: C30H48O2
SMILES:   OC1CCC2(C(CCC3(C2CCC2C4C(CCC23C)(CCC4C(C)=C)C=O)C)C1(C)C)C
InChI:   InChI=1/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21-,22-,23+,24-,25-,27+,28+,29-,30-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=283.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.712 g/mol  logS: -9.47018  SlogP: 7.2038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.323644  Sterimol/B1: 3.6011  Sterimol/B2: 4.5489  Sterimol/B3: 5.5114
  Sterimol/B4: 6.24812  Sterimol/L: 13.5164 
 
 Surface and Volume Properties
  Accessible surface: 607.792  Positive charged surface: 418.564  Negative charged surface: 189.227  Volume: 461
  Hydrophobic surface: 446.983  Hydrophilic surface: 160.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.