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NCID-ZINC04215669

 MMsINC code: MMs02383211
Type: Neutral
Formula: C20H30O2
SMILES:   OC1(CCC2C3C(C4CC(C)C(=O)C=C4CC3)CCC12C)C
InChI:   InChI=1/C20H30O2/c1-12-10-16-13(11-18(12)21)4-5-15-14(16)6-8-19(2)17(15)7-9-20(19,3)22/h11-12,14-17,22H,4-10H2,1-3H3/t12-,14+,15-,16+,17+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.458 g/mol  logS: -4.47783  SlogP: 4.1252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106862  Sterimol/B1: 2.39093  Sterimol/B2: 3.49851  Sterimol/B3: 3.95996
  Sterimol/B4: 6.80276  Sterimol/L: 14.5345 
 
 Surface and Volume Properties
  Accessible surface: 514.135  Positive charged surface: 373.447  Negative charged surface: 140.688  Volume: 314.5
  Hydrophobic surface: 391.936  Hydrophilic surface: 122.199
 
 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.