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NCID-ZINC04720684

 MMsINC code: MMs02396561
Type: Neutral
Formula: C21H32O3
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)CC4)C(C3)C)C)C(O)CC12C)C
InChI:   InChI=1/C21H32O3/c1-12-9-14-15-6-8-21(4,24)20(15,3)11-17(23)18(14)19(2)7-5-13(22)10-16(12)19/h10,12,14-15,17-18,23-24H,5-9,11H2,1-4H3/t12-,14-,15-,17-,18+,19-,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -3.64839  SlogP: 3.4861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175982  Sterimol/B1: 2.43548  Sterimol/B2: 3.76747  Sterimol/B3: 3.8902
  Sterimol/B4: 7.29449  Sterimol/L: 14.3567 
 
 Surface and Volume Properties
  Accessible surface: 522.582  Positive charged surface: 370.274  Negative charged surface: 152.308  Volume: 334.75
  Hydrophobic surface: 361.922  Hydrophilic surface: 160.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.