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PUBCHEM-ZINC06036001

 MMsINC code: MMs03505748
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+/m1/s1

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Potential Energy
Epot(MMFF94)=43.6053 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: 0.125647  Sterimol/B1: 2.43541  Sterimol/B2: 3.03822  Sterimol/B3: 3.95671
  Sterimol/B4: 6.56435  Sterimol/L: 13.194 
 
 Surface and Volume Properties
  Accessible surface: 435.475  Positive charged surface: 274.029  Negative charged surface: 161.446  Volume: 220.25
  Hydrophobic surface: 184.57  Hydrophilic surface: 250.905
 
 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


MMs03505749
PUBCHEM-ZINC06036001