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NANOSIN-ZINC03897398

 MMsINC code: MMs02203351
Type: Neutral
Formula: C11H13ClN2O6
SMILES:   Clc1ccc(NC2OCC(O)C(O)C2O)cc1[N+](=O)[O-]
InChI:   InChI=1/C11H13ClN2O6/c12-6-2-1-5(3-7(6)14(18)19)13-11-10(17)9(16)8(15)4-20-11/h1-3,8-11,13,15-17H,4H2/t8-,9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=114.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.686 g/mol  logS: -2.27045  SlogP: 0.0991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721591  Sterimol/B1: 3.01926  Sterimol/B2: 3.14178  Sterimol/B3: 3.67608
  Sterimol/B4: 5.31401  Sterimol/L: 14.502 
 
 Surface and Volume Properties
  Accessible surface: 479.684  Positive charged surface: 259.898  Negative charged surface: 219.786  Volume: 241.125
  Hydrophobic surface: 267.154  Hydrophilic surface: 212.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.