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NCID-ZINC04783183

 MMsINC code: MMs02405652
Type: Neutral
Formula: C20H30O2
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C
InChI:   InChI=1/C20H30O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h11-12,14-16,18,22H,4-10H2,1-3H3/t12-,14+,15+,16+,18+,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.97929  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188788  Sterimol/B1: 2.55361  Sterimol/B2: 2.56014  Sterimol/B3: 4.643
  Sterimol/B4: 6.89169  Sterimol/L: 14.3942 
 
 Surface and Volume Properties
  Accessible surface: 496.094  Positive charged surface: 353.615  Negative charged surface: 142.479  Volume: 310.875
  Hydrophobic surface: 367.302  Hydrophilic surface: 128.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.