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PUBCHEM-ZINC06092500

 MMsINC code: MMs03538614
Type: Neutral
Formula: C9H11NO5
SMILES:   O(CC(O)CO)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C9H11NO5/c11-5-8(12)6-15-9-3-1-2-7(4-9)10(13)14/h1-4,8,11-12H,5-6H2/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.189 g/mol  logS: -1.82041  SlogP: 0.3268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334558  Sterimol/B1: 2.55775  Sterimol/B2: 2.61732  Sterimol/B3: 3.06506
  Sterimol/B4: 6.0267  Sterimol/L: 14.671 
 
 Surface and Volume Properties
  Accessible surface: 419.53  Positive charged surface: 230.401  Negative charged surface: 189.129  Volume: 184.25
  Hydrophobic surface: 230.946  Hydrophilic surface: 188.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.