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CHEMBRIDGE-ZINC00367784

 MMsINC code: MMs00610568
Type: Neutral
Formula: C16H11Cl2NO3
SMILES:   Clc1cc(ccc1OCC)C=1OC(=O)c2cc(Cl)ccc2N=1
InChI:   InChI=1/C16H11Cl2NO3/c1-2-21-14-6-3-9(7-12(14)18)15-19-13-5-4-10(17)8-11(13)16(20)22-15/h3-8H,2H2,1H3

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Potential Energy
Epot(MMFF94)=69.8813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.174 g/mol  logS: -6.36133  SlogP: 4.6408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697575  Sterimol/B1: 2.44953  Sterimol/B2: 2.53303  Sterimol/B3: 4.81789
  Sterimol/B4: 5.10247  Sterimol/L: 18.6401 
 
 Surface and Volume Properties
  Accessible surface: 552.775  Positive charged surface: 256.296  Negative charged surface: 296.48  Volume: 284.375
  Hydrophobic surface: 457.742  Hydrophilic surface: 95.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.