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PUBCHEM-ZINC05513509

 MMsINC code: MMs03293341
Type: Neutral
Formula: C13H20NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)CCCCC
InChI:   InChI=1/C13H20NO5P/c1-3-5-6-11-20(17,18-4-2)19-13-9-7-12(8-10-13)14(15)16/h7-10H,3-6,11H2,1-2H3/t20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.279 g/mol  logS: -3.99032  SlogP: 3.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790679  Sterimol/B1: 2.55737  Sterimol/B2: 2.98822  Sterimol/B3: 3.74571
  Sterimol/B4: 10.2937  Sterimol/L: 15.1902 
 
 Surface and Volume Properties
  Accessible surface: 564.103  Positive charged surface: 340.081  Negative charged surface: 224.023  Volume: 278.125
  Hydrophobic surface: 403.893  Hydrophilic surface: 160.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.