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PUBCHEM-ZINC06534271

 MMsINC code: MMs03786123
Type: Neutral
Formula: C13H13ClN2O3
SMILES:   ClC=1CC(C(=O)Nc2ncccc2)C(CC=1)C(O)=O
InChI:   InChI=1/C13H13ClN2O3/c14-8-4-5-9(13(18)19)10(7-8)12(17)16-11-3-1-2-6-15-11/h1-4,6,9-10H,5,7H2,(H,18,19)(H,15,16,17)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=34.8437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.711 g/mol  logS: -1.39822  SlogP: 2.3625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461561  Sterimol/B1: 2.46599  Sterimol/B2: 3.35304  Sterimol/B3: 4.7547
  Sterimol/B4: 6.1244  Sterimol/L: 14.0485 
 
 Surface and Volume Properties
  Accessible surface: 478.413  Positive charged surface: 275.98  Negative charged surface: 202.433  Volume: 243.25
  Hydrophobic surface: 351.545  Hydrophilic surface: 126.868
 
 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


MMs03786124
PUBCHEM-ZINC06534271