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PUBCHEM-ZINC05765470

MMsINC code: MMs03379032

Type: Neutral
Formula: C10H18O3
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)/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=72.6882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.251 g/mol  logS: -0.82699  SlogP: 1.6483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.586014  Sterimol/B1: 2.21502  Sterimol/B2: 2.77829  Sterimol/B3: 4.78657
  Sterimol/B4: 5.69446  Sterimol/L: 9.89549 
 
 Surface and Volume Properties
  Accessible surface: 358.828  Positive charged surface: 242.684  Negative charged surface: 116.144  Volume: 188.25
  Hydrophobic surface: 198.201  Hydrophilic surface: 160.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03379033
PUBCHEM-ZINC05765470