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PUBCHEM-ZINC05884042

 MMsINC code: MMs03427822
Type: Neutral
Formula: C11H20N2O8
SMILES:   OC(C(NC(=O)C)C(=O)CC(N)C(O)=O)C(O)C(O)CO
InChI:   InChI=1/C11H20N2O8/c1-4(15)13-8(6(16)2-5(12)11(20)21)10(19)9(18)7(17)3-14/h5,7-10,14,17-19H,2-3,12H2,1H3,(H,13,15)(H,20,21)/t5-,7+,8+,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=103.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.287 g/mol  logS: 1.13922  SlogP: -4.0628  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115641  Sterimol/B1: 2.15341  Sterimol/B2: 3.45143  Sterimol/B3: 3.69385
  Sterimol/B4: 8.25671  Sterimol/L: 14.6518 
 
 Surface and Volume Properties
  Accessible surface: 521.835  Positive charged surface: 350.721  Negative charged surface: 171.114  Volume: 265.875
  Hydrophobic surface: 185.199  Hydrophilic surface: 336.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.