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ENAMINE-ZINC07005067

 MMsINC code: MMs01718995
Type: Neutral
Formula: C17H12ClNO4
SMILES:   Clc1cc(c2OCOCc2c1)CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C17H12ClNO4/c18-12-5-10(15-11(6-12)8-22-9-23-15)7-19-16(20)13-3-1-2-4-14(13)17(19)21/h1-6H,7-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.739 g/mol  logS: -4.45784  SlogP: 3.5355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127349  Sterimol/B1: 2.68281  Sterimol/B2: 5.00601  Sterimol/B3: 5.03751
  Sterimol/B4: 5.77128  Sterimol/L: 13.5963 
 
 Surface and Volume Properties
  Accessible surface: 524.005  Positive charged surface: 290.499  Negative charged surface: 233.506  Volume: 282
  Hydrophobic surface: 409.915  Hydrophilic surface: 114.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.