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PUBCHEM-ZINC05930820

 MMsINC code: MMs03449428
Type: Ionized
Formula: C14H16ClN2O4-
SMILES:   Clc1nc2cc(C)c(cc2n1C1OC(CO)C(O)C1[O-])C
InChI:   InChI=1/C14H16ClN2O4/c1-6-3-8-9(4-7(6)2)17(14(15)16-8)13-12(20)11(19)10(5-18)21-13/h3-4,10-13,18-19H,5H2,1-2H3/q-1/t10-,11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=59.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.745 g/mol  logS: -3.61857  SlogP: 1.45174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527189  Sterimol/B1: 3.19522  Sterimol/B2: 3.8283  Sterimol/B3: 4.25188
  Sterimol/B4: 5.06566  Sterimol/L: 14.4633 
 
 Surface and Volume Properties
  Accessible surface: 493.807  Positive charged surface: 262.825  Negative charged surface: 230.982  Volume: 271.375
  Hydrophobic surface: 346.764  Hydrophilic surface: 147.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03449427
PUBCHEM-ZINC05930820