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PUBCHEM-ZINC05228653

 MMsINC code: MMs03225882
Type: Neutral
Formula: C21H30O2
SMILES:   O=C1CC2C=CC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,14,16-19H,6-12H2,1-3H3/t14-,16+,17-,18-,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.93382  SlogP: 4.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140144  Sterimol/B1: 2.67778  Sterimol/B2: 2.75047  Sterimol/B3: 5.06229
  Sterimol/B4: 5.84238  Sterimol/L: 14.8572 
 
 Surface and Volume Properties
  Accessible surface: 518.503  Positive charged surface: 359.236  Negative charged surface: 159.266  Volume: 324.125
  Hydrophobic surface: 407.407  Hydrophilic surface: 111.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.