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PUBCHEM-ZINC05540880

 MMsINC code: MMs03302100
Type: Neutral
Formula: C18H14ClNO3
SMILES:   Clc1ccc(cc1)-c1onc(c1)COC(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H14ClNO3/c1-12-2-4-14(5-3-12)18(21)22-11-16-10-17(23-20-16)13-6-8-15(19)9-7-13/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=77.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.767 g/mol  logS: -5.93717  SlogP: 4.92682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0043904  Sterimol/B1: 2.37835  Sterimol/B2: 2.51217  Sterimol/B3: 3.14758
  Sterimol/B4: 7.36382  Sterimol/L: 17.5942 
 
 Surface and Volume Properties
  Accessible surface: 581.895  Positive charged surface: 274.167  Negative charged surface: 307.728  Volume: 301
  Hydrophobic surface: 510.133  Hydrophilic surface: 71.762
 
 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.