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PUBCHEM-ZINC06268625

 MMsINC code: MMs03649441
Type: Neutral
Formula: C19H29ClO
SMILES:   ClC1CC2CC(=O)C3C(CCC4(C3CCC4)C)C2(CC1)C
InChI:   InChI=1/C19H29ClO/c1-18-7-3-4-14(18)17-15(6-8-18)19(2)9-5-13(20)10-12(19)11-16(17)21/h12-15,17H,3-11H2,1-2H3/t12-,13+,14-,15-,17-,18-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.893 g/mol  logS: -6.14133  SlogP: 5.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254904  Sterimol/B1: 3.03801  Sterimol/B2: 3.45357  Sterimol/B3: 5.56744
  Sterimol/B4: 6.49565  Sterimol/L: 12.4576 
 
 Surface and Volume Properties
  Accessible surface: 488.236  Positive charged surface: 318.46  Negative charged surface: 169.777  Volume: 309.375
  Hydrophobic surface: 368.135  Hydrophilic surface: 120.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.