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PUBCHEM-ZINC06067871

 MMsINC code: MMs03520836
Type: Neutral
Formula: C21H29ClO2
SMILES:   ClCC(=O)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C21H29ClO2/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.914 g/mol  logS: -6.77352  SlogP: 4.9424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120274  Sterimol/B1: 2.36253  Sterimol/B2: 4.04277  Sterimol/B3: 4.7968
  Sterimol/B4: 5.06467  Sterimol/L: 15.8752 
 
 Surface and Volume Properties
  Accessible surface: 538.424  Positive charged surface: 325.786  Negative charged surface: 212.638  Volume: 340.75
  Hydrophobic surface: 376.629  Hydrophilic surface: 161.795
 
 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.