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PUBCHEM-ZINC06521154

 MMsINC code: MMs03779555
Type: Neutral
Formula: C11H15N2O7P
SMILES:   [PH](OCC12OC(N3C=C(C)C(=O)NC3=O)CC1OC2)(O)=O
InChI:   InChI=1/C11H15N2O7P/c1-6-3-13(10(15)12-9(6)14)8-2-7-11(20-8,4-18-7)5-19-21(16)17/h3,7-8,21H,2,4-5H2,1H3,(H,16,17)(H,12,14,15)/t7-,8-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.222 g/mol  logS: -1.27646  SlogP: -1.3456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129453  Sterimol/B1: 2.44781  Sterimol/B2: 4.00552  Sterimol/B3: 5.08113
  Sterimol/B4: 6.03389  Sterimol/L: 11.5672 
 
 Surface and Volume Properties
  Accessible surface: 453.683  Positive charged surface: 223.155  Negative charged surface: 181.531  Volume: 251.125
  Hydrophobic surface: 203.914  Hydrophilic surface: 249.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.