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PUBCHEM-ZINC05632182

 MMsINC code: MMs03329905
Type: Ionized
Formula: C11H17O3-
SMILES:   O=C(C)C1CC(CCC(=O)[O-])C1(C)C
InChI:   InChI=1/C11H18O3/c1-7(12)9-6-8(11(9,2)3)4-5-10(13)14/h8-9H,4-6H2,1-3H3,(H,13,14)/p-1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.254 g/mol  logS: -1.99831  SlogP: 0.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161849  Sterimol/B1: 2.92482  Sterimol/B2: 3.52106  Sterimol/B3: 3.59998
  Sterimol/B4: 4.93289  Sterimol/L: 13.4481 
 
 Surface and Volume Properties
  Accessible surface: 412.712  Positive charged surface: 204.028  Negative charged surface: 154.714  Volume: 205.625
  Hydrophobic surface: 253.064  Hydrophilic surface: 159.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03329904
PUBCHEM-ZINC05632182