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PUBCHEM-ZINC04532333

 MMsINC code: MMs03130224
Type: Neutral
Formula: C20H31ClO
SMILES:   ClC1CC2(C(CC1=O)CCC1C3CCC(C)C3(CCC12)C)C
InChI:   InChI=1/C20H31ClO/c1-12-4-7-15-14-6-5-13-10-18(22)17(21)11-20(13,3)16(14)8-9-19(12,15)2/h12-17H,4-11H2,1-3H3/t12-,13-,14+,15-,16+,17-,19+,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.92 g/mol  logS: -8.2302  SlogP: 5.8715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149297  Sterimol/B1: 3.1195  Sterimol/B2: 3.46012  Sterimol/B3: 3.88089
  Sterimol/B4: 5.57239  Sterimol/L: 14.2918 
 
 Surface and Volume Properties
  Accessible surface: 506.411  Positive charged surface: 330.063  Negative charged surface: 176.348  Volume: 323
  Hydrophobic surface: 366.899  Hydrophilic surface: 139.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.