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ASINEX-ZINC02027204

 MMsINC code: MMs00260867
Type: Neutral
Formula: C10H11ClN2O3
SMILES:   Clc1ncccc1C(=O)NCCCC(O)=O
InChI:   InChI=1/C10H11ClN2O3/c11-9-7(3-1-5-12-9)10(16)13-6-2-4-8(14)15/h1,3,5H,2,4,6H2,(H,13,16)(H,14,15)

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Potential Energy
Epot(MMFF94)=29.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.662 g/mol  logS: -1.39795  SlogP: 1.3296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135994  Sterimol/B1: 2.37386  Sterimol/B2: 2.3765  Sterimol/B3: 2.55468
  Sterimol/B4: 6.49273  Sterimol/L: 15.5178 
 
 Surface and Volume Properties
  Accessible surface: 445.867  Positive charged surface: 258.429  Negative charged surface: 187.438  Volume: 207.75
  Hydrophobic surface: 292.32  Hydrophilic surface: 153.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00260868
ASINEX-ZINC02027204