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ENAMINE-ZINC01746599

 MMsINC code: MMs01243879
Type: Neutral
Formula: C10H11NO3
SMILES:   O=C(CCC)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H11NO3/c1-2-4-10(12)8-5-3-6-9(7-8)11(13)14/h3,5-7H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -3.20437  SlogP: 2.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193947  Sterimol/B1: 2.37529  Sterimol/B2: 2.37635  Sterimol/B3: 4.24438
  Sterimol/B4: 4.37615  Sterimol/L: 13.9592 
 
 Surface and Volume Properties
  Accessible surface: 395.673  Positive charged surface: 201.132  Negative charged surface: 194.54  Volume: 183
  Hydrophobic surface: 258.34  Hydrophilic surface: 137.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.