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NCID-ZINC01582892

 MMsINC code: MMs02239849
Type: Neutral
Formula: C17H19N2O7P
SMILES:   P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(OCc1ccccc1)=O
InChI:   InChI=1/C17H19N2O7P/c1-11-8-19(17(21)18-16(11)20)15-7-13-14(25-15)10-24-27(22,26-13)23-9-12-5-3-2-4-6-12/h2-6,8,13-15H,7,9-10H2,1H3,(H,18,20,21)/t13-,14-,15-,27-/m1/s1

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Potential Energy
Epot(MMFF94)=27.6031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.32 g/mol  logS: -2.89013  SlogP: 1.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529591  Sterimol/B1: 3.30366  Sterimol/B2: 4.15728  Sterimol/B3: 4.27106
  Sterimol/B4: 4.8611  Sterimol/L: 18.8748 
 
 Surface and Volume Properties
  Accessible surface: 614.686  Positive charged surface: 379.667  Negative charged surface: 235.018  Volume: 331.25
  Hydrophobic surface: 453.109  Hydrophilic surface: 161.577
 
 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.