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PUBCHEM-ZINC06036000

 MMsINC code: MMs03505747
Type: Ionized
Formula: C10H18NO5-
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)/p-1/t6-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=24.3717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.256 g/mol  logS: -0.42876  SlogP: -1.9895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149681  Sterimol/B1: 2.8538  Sterimol/B2: 3.5079  Sterimol/B3: 3.74746
  Sterimol/B4: 5.17846  Sterimol/L: 13.8639 
 
 Surface and Volume Properties
  Accessible surface: 433.213  Positive charged surface: 259.41  Negative charged surface: 173.803  Volume: 220.625
  Hydrophobic surface: 182.721  Hydrophilic surface: 250.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03505746
PUBCHEM-ZINC06036000