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PUBCHEM-ZINC06176153

 MMsINC code: MMs03582255
Type: Neutral
Formula: C9H16O4
SMILES:   O(C(=O)CC(C(CC(O)=O)C)C)C
InChI:   InChI=1/C9H16O4/c1-6(4-8(10)11)7(2)5-9(12)13-3/h6-7H,4-5H2,1-3H3,(H,10,11)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=29.8614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.19237  SlogP: 1.2964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.070154  Sterimol/B1: 2.56975  Sterimol/B2: 2.79341  Sterimol/B3: 3.43297
  Sterimol/B4: 5.69011  Sterimol/L: 12.8497 
 
 Surface and Volume Properties
  Accessible surface: 404.457  Positive charged surface: 287.662  Negative charged surface: 116.795  Volume: 186.375
  Hydrophobic surface: 237.114  Hydrophilic surface: 167.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03582256
PUBCHEM-ZINC06176153