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SIAL-ZINC04557033

 MMsINC code: MMs03922882
Type: Neutral
Formula: C11H22N2O8
SMILES:   OC(C(O)C(O)CO)C(O)CNC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7+,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=87.0485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.303 g/mol  logS: 1.29713  SlogP: -4.2694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522494  Sterimol/B1: 3.33771  Sterimol/B2: 3.61183  Sterimol/B3: 5.12103
  Sterimol/B4: 5.43063  Sterimol/L: 16.8982 
 
 Surface and Volume Properties
  Accessible surface: 548.635  Positive charged surface: 386.376  Negative charged surface: 162.26  Volume: 269.5
  Hydrophobic surface: 165.497  Hydrophilic surface: 383.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  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.