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COMGENEX-ZINC06775578

 MMsINC code: MMs01207760
Type: Neutral
Formula: C18H16ClNO2
SMILES:   Clc1cc2c([nH]cc2C(CC(O)=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C18H16ClNO2/c1-11-2-4-12(5-3-11)14(9-18(21)22)16-10-20-17-7-6-13(19)8-15(16)17/h2-8,10,14,20H,9H2,1H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.784 g/mol  logS: -4.43824  SlogP: 4.73632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20307  Sterimol/B1: 2.82512  Sterimol/B2: 4.40066  Sterimol/B3: 4.96956
  Sterimol/B4: 7.43901  Sterimol/L: 14.1669 
 
 Surface and Volume Properties
  Accessible surface: 541.523  Positive charged surface: 280.179  Negative charged surface: 259.083  Volume: 293.5
  Hydrophobic surface: 419.636  Hydrophilic surface: 121.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01207761
COMGENEX-ZINC06775578