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PUBCHEM-ZINC04714893

 MMsINC code: MMs03162347
Type: Neutral
Formula: C20H30O3
SMILES:   OC1CC2CCC3C4CC(C=O)C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H30O3/c1-19-7-5-14(22)10-13(19)3-4-15-16(19)6-8-20(2)17(15)9-12(11-21)18(20)23/h11-17,22H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,17-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -4.45372  SlogP: 3.3841  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125853  Sterimol/B1: 2.1408  Sterimol/B2: 3.98797  Sterimol/B3: 5.06652
  Sterimol/B4: 5.18114  Sterimol/L: 15.802 
 
 Surface and Volume Properties
  Accessible surface: 518.387  Positive charged surface: 357.203  Negative charged surface: 161.184  Volume: 317.625
  Hydrophobic surface: 348.653  Hydrophilic surface: 169.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.