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PUBCHEM-ZINC05228122

 MMsINC code: MMs03225826
Type: Neutral
Formula: C21H30O3
SMILES:   O(C(=O)C)C1CC2=CC(=O)C3C(CCC4(C3CCC4)C)C2(CC1)C
InChI:   InChI=1/C21H30O3/c1-13(22)24-15-6-10-21(3)14(11-15)12-18(23)19-16-5-4-8-20(16,2)9-7-17(19)21/h12,15-17,19H,4-11H2,1-3H3/t15-,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)=117.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -5.70904  SlogP: 4.45  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0997759  Sterimol/B1: 3.17282  Sterimol/B2: 3.24789  Sterimol/B3: 4.02797
  Sterimol/B4: 5.56622  Sterimol/L: 16.4949 
 
 Surface and Volume Properties
  Accessible surface: 544.759  Positive charged surface: 383.874  Negative charged surface: 160.885  Volume: 333.375
  Hydrophobic surface: 461.771  Hydrophilic surface: 82.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.