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NCID-ZINC05158682

 MMsINC code: MMs02444648
Type: Neutral
Formula: C16H17N2O7P
SMILES:   P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(Oc1ccccc1)=O
InChI:   InChI=1/C16H17N2O7P/c1-10-8-18(16(20)17-15(10)19)14-7-12-13(23-14)9-22-26(21,25-12)24-11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,17,19,20)/t12-,13+,14+,26-/m1/s1

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Potential Energy
Epot(MMFF94)=31.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.293 g/mol  logS: -2.82431  SlogP: 1.0893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730094  Sterimol/B1: 1.9899  Sterimol/B2: 3.58853  Sterimol/B3: 3.86749
  Sterimol/B4: 7.13807  Sterimol/L: 17.6557 
 
 Surface and Volume Properties
  Accessible surface: 583.183  Positive charged surface: 344.115  Negative charged surface: 239.068  Volume: 314.5
  Hydrophobic surface: 405.33  Hydrophilic surface: 177.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.