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PUBCHEM-ZINC06020281

 MMsINC code: MMs03495336
Type: Neutral
Formula: C10H19NO5
SMILES:   OC(C(C(O)C)(C)C)C(=O)NCCC(O)=O
InChI:   InChI=1/C10H19NO5/c1-6(12)10(2,3)8(15)9(16)11-5-4-7(13)14/h6,8,12,15H,4-5H2,1-3H3,(H,11,16)(H,13,14)/t6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=41.7011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.264 g/mol  logS: -0.16831  SlogP: -0.6548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118866  Sterimol/B1: 2.45371  Sterimol/B2: 2.95812  Sterimol/B3: 3.95087
  Sterimol/B4: 6.47478  Sterimol/L: 13.3101 
 
 Surface and Volume Properties
  Accessible surface: 437.513  Positive charged surface: 277.036  Negative charged surface: 160.477  Volume: 217.75
  Hydrophobic surface: 188.035  Hydrophilic surface: 249.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03495337
PUBCHEM-ZINC06020281