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PUBCHEM-ZINC06416462

 MMsINC code: MMs03717545
Type: Neutral
Formula: C14H22N2O7
SMILES:   O1C2C(OC1)C=C(CC2O)C(=O)NC(C(O)C)C(=O)NCCO
InChI:   InChI=1/C14H22N2O7/c1-7(18)11(14(21)15-2-3-17)16-13(20)8-4-9(19)12-10(5-8)22-6-23-12/h5,7,9-12,17-19H,2-4,6H2,1H3,(H,15,21)(H,16,20)/t7-,9-,10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=81.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.337 g/mol  logS: -0.34106  SlogP: -2.607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612514  Sterimol/B1: 2.41447  Sterimol/B2: 3.09887  Sterimol/B3: 3.88564
  Sterimol/B4: 7.68545  Sterimol/L: 17.2969 
 
 Surface and Volume Properties
  Accessible surface: 562.58  Positive charged surface: 412.843  Negative charged surface: 149.737  Volume: 292.375
  Hydrophobic surface: 289.816  Hydrophilic surface: 272.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.