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PUBCHEM-ZINC01529892

 MMsINC code: MMs02813128
Type: Ionized
Formula: C11H12NO4P-2
SMILES:   P(OCCCc1c2c([nH]c1)cccc2)(=O)([O-])[O-]
InChI:   InChI=1/C11H14NO4P/c13-17(14,15)16-7-3-4-9-8-12-11-6-2-1-5-10(9)11/h1-2,5-6,8,12H,3-4,7H2,(H2,13,14,15)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.194 g/mol  logS: -1.63966  SlogP: -0.12443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499555  Sterimol/B1: 2.55711  Sterimol/B2: 3.02362  Sterimol/B3: 3.75997
  Sterimol/B4: 6.50267  Sterimol/L: 14.6855 
 
 Surface and Volume Properties
  Accessible surface: 457.42  Positive charged surface: 227.275  Negative charged surface: 225.965  Volume: 220.625
  Hydrophobic surface: 273.261  Hydrophilic surface: 184.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs02813127
PUBCHEM-ZINC01529892