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PUBCHEM-ZINC01530134

 MMsINC code: MMs02813232
Type: Neutral
Formula: C12H21N3O6
SMILES:   OC(=O)C1N(CC1)CCC(NCCC(N)C(O)=O)C(O)=O
InChI:   InChI=1/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=55.7888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.315 g/mol  logS: 0.3116  SlogP: -1.6198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111658  Sterimol/B1: 2.72934  Sterimol/B2: 3.12048  Sterimol/B3: 4.93467
  Sterimol/B4: 7.82093  Sterimol/L: 15.5387 
 
 Surface and Volume Properties
  Accessible surface: 562.092  Positive charged surface: 306.3  Negative charged surface: 157.64  Volume: 274.625
  Hydrophobic surface: 214.608  Hydrophilic surface: 347.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.