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PUBCHEM-ZINC05677216

 MMsINC code: MMs03344593
Type: Neutral
Formula: C12H15NO5
SMILES:   O1CCOC1(C(Oc1ccc([N+](=O)[O-])cc1)C)C
InChI:   InChI=1/C12H15NO5/c1-9(12(2)16-7-8-17-12)18-11-5-3-10(4-6-11)13(14)15/h3-6,9H,7-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.254 g/mol  logS: -3.36999  SlogP: 2.1251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815675  Sterimol/B1: 2.15529  Sterimol/B2: 2.46412  Sterimol/B3: 4.16029
  Sterimol/B4: 5.4341  Sterimol/L: 14.662 
 
 Surface and Volume Properties
  Accessible surface: 454.953  Positive charged surface: 265.94  Negative charged surface: 189.013  Volume: 228.25
  Hydrophobic surface: 316.626  Hydrophilic surface: 138.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.