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VITASM-ZINC04784739

 MMsINC code: MMs03965646
Type: Neutral
Formula: C9H17NO4
SMILES:   O(CC(=O)NCCC(C)C)CC(O)=O
InChI:   InChI=1/C9H17NO4/c1-7(2)3-4-10-8(11)5-14-6-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=35.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: -1.46101  SlogP: 0.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292061  Sterimol/B1: 2.14305  Sterimol/B2: 2.51967  Sterimol/B3: 3.44686
  Sterimol/B4: 4.47815  Sterimol/L: 16.5624 
 
 Surface and Volume Properties
  Accessible surface: 456.821  Positive charged surface: 325.408  Negative charged surface: 131.412  Volume: 199
  Hydrophobic surface: 249.109  Hydrophilic surface: 207.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03965647
VITASM-ZINC04784739