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ENAMINE-ZINC03471442

 MMsINC code: MMs01461480
Type: Neutral
Formula: C14H10ClNO7
SMILES:   Clc1cc(C(OCc2oc(cc2)C(OC)=O)=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C14H10ClNO7/c1-21-14(18)12-5-3-9(23-12)7-22-13(17)10-6-8(15)2-4-11(10)16(19)20/h2-6H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.687 g/mol  logS: -5.34525  SlogP: 3.2512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110172  Sterimol/B1: 2.66847  Sterimol/B2: 4.16923  Sterimol/B3: 4.93273
  Sterimol/B4: 6.73942  Sterimol/L: 15.8407 
 
 Surface and Volume Properties
  Accessible surface: 558.335  Positive charged surface: 269.083  Negative charged surface: 289.252  Volume: 273.25
  Hydrophobic surface: 395.878  Hydrophilic surface: 162.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.