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APOLLO-ZINC01685533

 MMsINC code: MMs00049789
Type: Neutral
Formula: C10H13NO3
SMILES:   O(CCCC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C10H13NO3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.218 g/mol  logS: -3.26969  SlogP: 2.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230933  Sterimol/B1: 2.37665  Sterimol/B2: 2.37904  Sterimol/B3: 4.57179
  Sterimol/B4: 4.74702  Sterimol/L: 13.5084 
 
 Surface and Volume Properties
  Accessible surface: 412.128  Positive charged surface: 242.472  Negative charged surface: 169.656  Volume: 188.875
  Hydrophobic surface: 312.548  Hydrophilic surface: 99.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.