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NANOSIN-ZINC02030296

 MMsINC code: MMs02201997
Type: Neutral
Formula: C9H11NO4
SMILES:   O(CCOC)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H11NO4/c1-13-6-7-14-9-4-2-8(3-5-9)10(11)12/h2-5H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.19 g/mol  logS: -2.36813  SlogP: 1.62  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284486  Sterimol/B1: 2.34483  Sterimol/B2: 3.23082  Sterimol/B3: 3.42792
  Sterimol/B4: 4.14226  Sterimol/L: 14.2349 
 
 Surface and Volume Properties
  Accessible surface: 404.404  Positive charged surface: 251.234  Negative charged surface: 153.17  Volume: 181.75
  Hydrophobic surface: 309.509  Hydrophilic surface: 94.895
 
 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.