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NCID-ZINC01637692

 MMsINC code: MMs02280478
Type: Neutral
Formula: C10H17N2O8P
SMILES:   P(O)(O)(=O)CCC(OC(N1C=CC(=O)NC1=O)CO)CO
InChI:   InChI=1/C10H17N2O8P/c13-5-7(2-4-21(17,18)19)20-9(6-14)12-3-1-8(15)11-10(12)16/h1,3,7,9,13-14H,2,4-6H2,(H,11,15,16)(H2,17,18,19)/t7-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.34023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.226 g/mol  logS: 0.5424  SlogP: -2.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164828  Sterimol/B1: 2.88801  Sterimol/B2: 3.02692  Sterimol/B3: 4.53805
  Sterimol/B4: 7.44954  Sterimol/L: 12.7766 
 
 Surface and Volume Properties
  Accessible surface: 525.577  Positive charged surface: 338.515  Negative charged surface: 187.062  Volume: 259
  Hydrophobic surface: 198.87  Hydrophilic surface: 326.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.