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CHEMBRIDGE-ZINC04695551

 MMsINC code: MMs00777521
Type: Neutral
Formula: C16H15ClN2O4
SMILES:   Clc1cc(NC(=O)COc2cc(ccc2)C)c(cc1[N+](=O)[O-])C
InChI:   InChI=1/C16H15ClN2O4/c1-10-4-3-5-12(6-10)23-9-16(20)18-14-8-13(17)15(19(21)22)7-11(14)2/h3-8H,9H2,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=105.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.759 g/mol  logS: -5.5906  SlogP: 3.88254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128365  Sterimol/B1: 2.54155  Sterimol/B2: 3.14409  Sterimol/B3: 3.94008
  Sterimol/B4: 6.02049  Sterimol/L: 18.4659 
 
 Surface and Volume Properties
  Accessible surface: 573.619  Positive charged surface: 278.079  Negative charged surface: 295.541  Volume: 292.375
  Hydrophobic surface: 456.459  Hydrophilic surface: 117.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.