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NCID-ZINC01672829

 MMsINC code: MMs02308908
Type: Neutral
Formula: C14H16ClNO4
SMILES:   Clc1cc(NC=C(C(OCC)=O)C(OCC)=O)ccc1
InChI:   InChI=1/C14H16ClNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-6-10(15)8-11/h5-9,16H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=51.6234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.738 g/mol  logS: -3.66855  SlogP: 2.762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012975  Sterimol/B1: 2.51065  Sterimol/B2: 2.52192  Sterimol/B3: 2.5602
  Sterimol/B4: 7.61012  Sterimol/L: 15.6003 
 
 Surface and Volume Properties
  Accessible surface: 549.512  Positive charged surface: 311.773  Negative charged surface: 237.739  Volume: 272.5
  Hydrophobic surface: 435.248  Hydrophilic surface: 114.264
 
 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.