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NCID-ZINC01555357

 MMsINC code: MMs02219072
Type: Neutral
Formula: C9H16O4
SMILES:   OC(=O)CCC(CCC(O)=O)(C)C
InChI:   InChI=1/C9H16O4/c1-9(2,5-3-7(10)11)6-4-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=21.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.29526  SlogP: 1.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113971  Sterimol/B1: 2.11495  Sterimol/B2: 2.37477  Sterimol/B3: 4.70257
  Sterimol/B4: 4.87447  Sterimol/L: 14.0292 
 
 Surface and Volume Properties
  Accessible surface: 389.708  Positive charged surface: 246.741  Negative charged surface: 142.968  Volume: 182.625
  Hydrophobic surface: 162.111  Hydrophilic surface: 227.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02219073
NCID-ZINC01555357