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PUBCHEM-ZINC06824725

 MMsINC code: MMs03869128
Type: Neutral
Formula: C18H28ClNO2
SMILES:   ClN1C2CCC3C4CCC(O)C4(CCC3C2(CCC1=O)C)C
InChI:   InChI=1/C18H28ClNO2/c1-17-10-8-16(22)20(19)14(17)5-3-11-12-4-6-15(21)18(12,2)9-7-13(11)17/h11-15,21H,3-10H2,1-2H3/t11-,12+,13-,14+,15-,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=123.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.88 g/mol  logS: -3.63354  SlogP: 3.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150973  Sterimol/B1: 2.00493  Sterimol/B2: 3.74823  Sterimol/B3: 5.15027
  Sterimol/B4: 5.56884  Sterimol/L: 13.8666 
 
 Surface and Volume Properties
  Accessible surface: 498.523  Positive charged surface: 325.841  Negative charged surface: 172.681  Volume: 310.625
  Hydrophobic surface: 391.263  Hydrophilic surface: 107.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.