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ENAMINE-ZINC06788256

 MMsINC code: MMs01698064
Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1ccc(cc1)CN(CC1=CC(Oc2c1ccc(c2)C)=O)C
InChI:   InChI=1/C19H18ClNO2/c1-13-3-8-17-15(10-19(22)23-18(17)9-13)12-21(2)11-14-4-6-16(20)7-5-14/h3-10H,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -5.65459  SlogP: 4.34922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930117  Sterimol/B1: 2.40682  Sterimol/B2: 3.81632  Sterimol/B3: 4.17641
  Sterimol/B4: 8.08086  Sterimol/L: 16.4702 
 
 Surface and Volume Properties
  Accessible surface: 564.1  Positive charged surface: 303.269  Negative charged surface: 260.831  Volume: 311.875
  Hydrophobic surface: 485.409  Hydrophilic surface: 78.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01698065
ENAMINE-ZINC06788256