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CHEMSTAR-ZINC02742728

 MMsINC code: MMs01082089
Type: Neutral
Formula: C13H13ClN2O3
SMILES:   Clc1cccnc1NC(=O)C1CC=CCC1C(O)=O
InChI:   InChI=1/C13H13ClN2O3/c14-10-6-3-7-15-11(10)16-12(17)8-4-1-2-5-9(8)13(18)19/h1-3,6-9H,4-5H2,(H,18,19)(H,15,16,17)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.711 g/mol  logS: -1.30168  SlogP: 2.3405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481162  Sterimol/B1: 2.70085  Sterimol/B2: 3.5831  Sterimol/B3: 4.73936
  Sterimol/B4: 5.26076  Sterimol/L: 13.9691 
 
 Surface and Volume Properties
  Accessible surface: 474.955  Positive charged surface: 280.003  Negative charged surface: 194.953  Volume: 243.375
  Hydrophobic surface: 334.208  Hydrophilic surface: 140.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01082090
CHEMSTAR-ZINC02742728