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ANALYTICONDISCOVERY-ZINC04151704

 MMsINC code: MMs00029472
Type: Neutral
Formula: C17H26N2O9
SMILES:   OC1C(NC(=O)COCC(O)=O)C=C(CC1O)C(=O)NC(C(C)C)C(OC)=O
InChI:   InChI=1/C17H26N2O9/c1-8(2)14(17(26)27-3)19-16(25)9-4-10(15(24)11(20)5-9)18-12(21)6-28-7-13(22)23/h4,8,10-11,14-15,20,24H,5-7H2,1-3H3,(H,18,21)(H,19,25)(H,22,23)/t10-,11-,14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=92.9884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.4 g/mol  logS: -1.35417  SlogP: -2.0619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597537  Sterimol/B1: 2.18126  Sterimol/B2: 3.50826  Sterimol/B3: 5.26631
  Sterimol/B4: 7.7924  Sterimol/L: 20.2146 
 
 Surface and Volume Properties
  Accessible surface: 682.765  Positive charged surface: 483.275  Negative charged surface: 199.491  Volume: 357.875
  Hydrophobic surface: 346.503  Hydrophilic surface: 336.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00029473
ANALYTICONDISCOVERY-ZINC04151704