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NCID-ZINC01719973

 MMsINC code: MMs02344981
Type: Neutral
Formula: C12H14NO4P
SMILES:   P1(Oc2ccc([N+](=O)[O-])cc2)(=O)C=C(CCC1)C
InChI:   InChI=1/C12H14NO4P/c1-10-3-2-8-18(16,9-10)17-12-6-4-11(5-7-12)13(14)15/h4-7,9H,2-3,8H2,1H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.221 g/mol  logS: -2.37118  SlogP: 2.8791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678876  Sterimol/B1: 1.969  Sterimol/B2: 3.05157  Sterimol/B3: 3.67168
  Sterimol/B4: 6.9673  Sterimol/L: 13.5923 
 
 Surface and Volume Properties
  Accessible surface: 460.726  Positive charged surface: 242.323  Negative charged surface: 218.403  Volume: 236.375
  Hydrophobic surface: 334.779  Hydrophilic surface: 125.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.