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NCID-ZINC01592456

 MMsINC code: MMs02246971
Type: Ionized
Formula: C8H5NO5-2
SMILES:   Oc1cnc(C)c(C(=O)[O-])c1C(=O)[O-]
InChI:   InChI=1/C8H7NO5/c1-3-5(7(11)12)6(8(13)14)4(10)2-9-3/h2,10H,1H3,(H,11,12)(H,13,14)/p-2

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Potential Energy
Epot(MMFF94)=32.8305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.13 g/mol  logS: -0.53788  SlogP: -2.17738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498614  Sterimol/B1: 2.9455  Sterimol/B2: 2.94821  Sterimol/B3: 4.09051
  Sterimol/B4: 4.92143  Sterimol/L: 9.75601 
 
 Surface and Volume Properties
  Accessible surface: 335.262  Positive charged surface: 149.937  Negative charged surface: 185.325  Volume: 153.75
  Hydrophobic surface: 142.83  Hydrophilic surface: 192.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02246970
NCID-ZINC01592456