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KEYORGANICS-ZINC04041226

 MMsINC code: MMs02118168
Type: Neutral
Formula: C15H12ClNO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.717 g/mol  logS: -3.32894  SlogP: 3.41747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104882  Sterimol/B1: 2.20289  Sterimol/B2: 4.78581  Sterimol/B3: 4.86791
  Sterimol/B4: 5.77629  Sterimol/L: 12.6393 
 
 Surface and Volume Properties
  Accessible surface: 508.938  Positive charged surface: 256.845  Negative charged surface: 252.092  Volume: 261.375
  Hydrophobic surface: 327.27  Hydrophilic surface: 181.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02118169
KEYORGANICS-ZINC04041226