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KEYORGANICS-ZINC01394140

 MMsINC code: MMs02101915
Type: Neutral
Formula: C17H12ClNO3
SMILES:   Clc1cc(ccc1)C(OCc1noc(c1)-c1ccccc1)=O
InChI:   InChI=1/C17H12ClNO3/c18-14-8-4-7-13(9-14)17(20)21-11-15-10-16(22-19-15)12-5-2-1-3-6-12/h1-10H,11H2

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Potential Energy
Epot(MMFF94)=72.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.74 g/mol  logS: -5.46325  SlogP: 4.6184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00269828  Sterimol/B1: 2.37377  Sterimol/B2: 2.37633  Sterimol/B3: 4.03143
  Sterimol/B4: 6.74566  Sterimol/L: 17.04 
 
 Surface and Volume Properties
  Accessible surface: 552.614  Positive charged surface: 247.501  Negative charged surface: 305.113  Volume: 285.875
  Hydrophobic surface: 479.845  Hydrophilic surface: 72.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.