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PUBCHEM-ZINC03757260

 MMsINC code: MMs03071815
Type: Ionized
Formula: C19H15ClNO2-
SMILES:   Clc1cc(ccc1)-c1nc2c(cc(cc2)C(C)C)c(c1)C(=O)[O-]
InChI:   InChI=1/C19H16ClNO2/c1-11(2)12-6-7-17-15(9-12)16(19(22)23)10-18(21-17)13-4-3-5-14(20)8-13/h3-11H,1-2H3,(H,22,23)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.787 g/mol  logS: -6.8371  SlogP: 4.0421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434899  Sterimol/B1: 2.44246  Sterimol/B2: 3.61889  Sterimol/B3: 4.82255
  Sterimol/B4: 6.60539  Sterimol/L: 16.73 
 
 Surface and Volume Properties
  Accessible surface: 565.452  Positive charged surface: 267.065  Negative charged surface: 288.189  Volume: 306.375
  Hydrophobic surface: 430.596  Hydrophilic surface: 134.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03071814
PUBCHEM-ZINC03757260