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SIAL-ZINC02570036

 MMsINC code: MMs03914585
Type: Neutral
Formula: C9H15NO6
SMILES:   O(C(C)(C)C)C(=O)N(CC(O)=O)CC(O)=O
InChI:   InChI=1/C9H15NO6/c1-9(2,3)16-8(15)10(4-6(11)12)5-7(13)14/h4-5H2,1-3H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=32.2972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.22 g/mol  logS: -0.70725  SlogP: 0.3927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164382  Sterimol/B1: 1.99626  Sterimol/B2: 4.32496  Sterimol/B3: 4.77763
  Sterimol/B4: 5.93728  Sterimol/L: 11.5297 
 
 Surface and Volume Properties
  Accessible surface: 437.236  Positive charged surface: 284.245  Negative charged surface: 152.991  Volume: 207.375
  Hydrophobic surface: 184.508  Hydrophilic surface: 252.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03914586
SIAL-ZINC02570036