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NCID-ZINC05808429

 MMsINC code: MMs02498476
Type: Neutral
Formula: C19H24ClNO2
SMILES:   ClN1CC2(C(CC1=O)C1C(CC2)c2c(cc(OC)cc2)CC1)C
InChI:   InChI=1/C19H24ClNO2/c1-19-8-7-15-14-6-4-13(23-2)9-12(14)3-5-16(15)17(19)10-18(22)21(20)11-19/h4,6,9,15-17H,3,5,7-8,10-11H2,1-2H3/t15-,16+,17+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.859 g/mol  logS: -5.25542  SlogP: 4.14357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097629  Sterimol/B1: 2.73  Sterimol/B2: 3.24818  Sterimol/B3: 4.75613
  Sterimol/B4: 6.1048  Sterimol/L: 15.2269 
 
 Surface and Volume Properties
  Accessible surface: 527.47  Positive charged surface: 336.431  Negative charged surface: 191.039  Volume: 313.75
  Hydrophobic surface: 467.736  Hydrophilic surface: 59.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.