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ASINEX-ZINC04992626

 MMsINC code: MMs00424741
Type: Neutral
Formula: C10H11ClN2O3
SMILES:   Clc1cc(NC(=O)CCC(O)=O)ccc1N
InChI:   InChI=1/C10H11ClN2O3/c11-7-5-6(1-2-8(7)12)13-9(14)3-4-10(15)16/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=40.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.662 g/mol  logS: -1.80182  SlogP: 1.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183165  Sterimol/B1: 2.37101  Sterimol/B2: 2.96089  Sterimol/B3: 3.24395
  Sterimol/B4: 4.99883  Sterimol/L: 15.3064 
 
 Surface and Volume Properties
  Accessible surface: 446.263  Positive charged surface: 252.134  Negative charged surface: 194.129  Volume: 204.625
  Hydrophobic surface: 250.134  Hydrophilic surface: 196.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00424742
ASINEX-ZINC04992626