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ENAMINE-ZINC06552422

 MMsINC code: MMs01672216
Type: Neutral
Formula: C18H22ClNO2
SMILES:   Clc1cc2c(OC(=O)C=C2CNC2CCCCC2C)cc1C
InChI:   InChI=1/C18H22ClNO2/c1-11-5-3-4-6-16(11)20-10-13-8-18(21)22-17-7-12(2)15(19)9-14(13)17/h7-9,11,16,20H,3-6,10H2,1-2H3/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.832 g/mol  logS: -5.1152  SlogP: 4.11912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516273  Sterimol/B1: 3.13432  Sterimol/B2: 3.22257  Sterimol/B3: 3.25185
  Sterimol/B4: 8.12657  Sterimol/L: 15.3603 
 
 Surface and Volume Properties
  Accessible surface: 553.147  Positive charged surface: 338.845  Negative charged surface: 214.303  Volume: 310.875
  Hydrophobic surface: 454.433  Hydrophilic surface: 98.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01672217
ENAMINE-ZINC06552422