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PUBCHEM-ZINC05765879

 MMsINC code: MMs03379287
Type: Ionized
Formula: C10H17O3-
SMILES:   OC1(CCC(C(=O)[O-])(C)C1(C)C)C
InChI:   InChI=1/C10H18O3/c1-8(2)9(3,7(11)12)5-6-10(8,4)13/h13H,5-6H2,1-4H3,(H,11,12)/p-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=60.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.243 g/mol  logS: -1.08744  SlogP: 0.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.60572  Sterimol/B1: 2.20017  Sterimol/B2: 2.73502  Sterimol/B3: 4.78412
  Sterimol/B4: 5.77666  Sterimol/L: 9.60873 
 
 Surface and Volume Properties
  Accessible surface: 353.683  Positive charged surface: 224.811  Negative charged surface: 128.871  Volume: 189.125
  Hydrophobic surface: 205.015  Hydrophilic surface: 148.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03379286
PUBCHEM-ZINC05765879