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ENAMINE-ZINC02660637

 MMsINC code: MMs01281923
Type: Neutral
Formula: C15H15ClN2O4
SMILES:   Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1cc(n(C)c1C)C
InChI:   InChI=1/C15H15ClN2O4/c1-9-6-12(10(2)17(9)3)14(19)8-22-15-5-4-11(18(20)21)7-13(15)16/h4-7H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=85.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.748 g/mol  logS: -4.02304  SlogP: 3.82444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00946438  Sterimol/B1: 2.21297  Sterimol/B2: 2.51071  Sterimol/B3: 2.51178
  Sterimol/B4: 7.8914  Sterimol/L: 17.1937 
 
 Surface and Volume Properties
  Accessible surface: 553.548  Positive charged surface: 274.739  Negative charged surface: 278.809  Volume: 287.375
  Hydrophobic surface: 428.095  Hydrophilic surface: 125.453
 
 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.