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PUBCHEM-ZINC02382691

 MMsINC code: MMs02886147
Type: Neutral
Formula: C21H30O3
SMILES:   OC1CC2(C3C(C4CCC(C(=O)C)C4(CC3)C)CCC2=CC1=O)C
InChI:   InChI=1/C21H30O3/c1-12(22)15-6-7-16-14-5-4-13-10-18(23)19(24)11-21(13,3)17(14)8-9-20(15,16)2/h10,14-17,19,24H,4-9,11H2,1-3H3/t14-,15+,16-,17-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.61769  SlogP: 3.6943  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111554  Sterimol/B1: 2.1895  Sterimol/B2: 3.43865  Sterimol/B3: 3.72942
  Sterimol/B4: 6.70157  Sterimol/L: 14.8193 
 
 Surface and Volume Properties
  Accessible surface: 527.558  Positive charged surface: 350.558  Negative charged surface: 177  Volume: 333
  Hydrophobic surface: 384.241  Hydrophilic surface: 143.317
 
 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.