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NCID-ZINC04416458

 MMsINC code: MMs02386256
Type: Neutral
Formula: C20H30O3
SMILES:   OC1(CCC2C3C(C4(C(CC(=O)CC4)CC3)C)C(=O)CC12C)C
InChI:   InChI=1/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h12,14-15,17,23H,4-11H2,1-3H3/t12-,14+,15+,17-,18+,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.457 g/mol  logS: -3.1099  SlogP: 3.5282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233976  Sterimol/B1: 2.00871  Sterimol/B2: 4.18234  Sterimol/B3: 4.54082
  Sterimol/B4: 6.21865  Sterimol/L: 13.1874 
 
 Surface and Volume Properties
  Accessible surface: 492.565  Positive charged surface: 335.902  Negative charged surface: 156.663  Volume: 316.75
  Hydrophobic surface: 352.076  Hydrophilic surface: 140.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.