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PUBCHEM-ZINC06036904

 MMsINC code: MMs03506861
Type: Neutral
Formula: C11H19N3O6
SMILES:   OC1(CNC1=O)CCC(N)C(=O)NC(C(O)C)C(O)=O
InChI:   InChI=1/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=70.7585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.288 g/mol  logS: -0.09739  SlogP: -3.095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147142  Sterimol/B1: 2.30606  Sterimol/B2: 4.22104  Sterimol/B3: 4.79506
  Sterimol/B4: 5.80353  Sterimol/L: 13.8943 
 
 Surface and Volume Properties
  Accessible surface: 514.259  Positive charged surface: 309.12  Negative charged surface: 169.33  Volume: 257.125
  Hydrophobic surface: 156.566  Hydrophilic surface: 357.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.