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KEYORGANICS-ZINC04041226

 MMsINC code: MMs02118169
Type: Ionized
Formula: C15H10ClNO4-2
SMILES:   Clc1cc(ccc1)-c1n2c(CCC2)c(C(=O)[O-])c1C(=O)[O-]
InChI:   InChI=1/C15H12ClNO4/c16-9-4-1-3-8(7-9)13-12(15(20)21)11(14(18)19)10-5-2-6-17(10)13/h1,3-4,7H,2,5-6H2,(H,18,19)(H,20,21)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.701 g/mol  logS: -3.84984  SlogP: 0.74807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110273  Sterimol/B1: 2.23798  Sterimol/B2: 4.71981  Sterimol/B3: 4.97475
  Sterimol/B4: 5.31756  Sterimol/L: 12.9467 
 
 Surface and Volume Properties
  Accessible surface: 491.779  Positive charged surface: 216.009  Negative charged surface: 275.771  Volume: 257.625
  Hydrophobic surface: 325.044  Hydrophilic surface: 166.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02118168
KEYORGANICS-ZINC04041226