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PUBCHEM-ZINC05599435

 MMsINC code: MMs03319469
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(=O)CC(CC(O)=O)(CC)C)C
InChI:   InChI=1/C9H16O4/c1-4-9(2,5-7(10)11)6-8(12)13-3/h4-6H2,1-3H3,(H,10,11)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.50582  SlogP: 1.4405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151694  Sterimol/B1: 2.29785  Sterimol/B2: 2.88368  Sterimol/B3: 3.43114
  Sterimol/B4: 6.11835  Sterimol/L: 12.9773 
 
 Surface and Volume Properties
  Accessible surface: 381.896  Positive charged surface: 271.637  Negative charged surface: 110.259  Volume: 184.375
  Hydrophobic surface: 242.913  Hydrophilic surface: 138.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03319470
PUBCHEM-ZINC05599435