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PUBCHEM-ZINC05158752

 MMsINC code: MMs03214850
Type: Neutral
Formula: C10H16O3
SMILES:   O1C(CCC=C(C)C)(C)C1C(O)=O
InChI:   InChI=1/C10H16O3/c1-7(2)5-4-6-10(3)8(13-10)9(11)12/h5,8H,4,6H2,1-3H3,(H,11,12)/t8-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=36.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.235 g/mol  logS: -2.07269  SlogP: 1.9749  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100131  Sterimol/B1: 2.51539  Sterimol/B2: 3.193  Sterimol/B3: 3.89486
  Sterimol/B4: 5.477  Sterimol/L: 11.6819 
 
 Surface and Volume Properties
  Accessible surface: 410.031  Positive charged surface: 263.345  Negative charged surface: 146.687  Volume: 191.75
  Hydrophobic surface: 284.206  Hydrophilic surface: 125.825
 
 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


MMs03214851
PUBCHEM-ZINC05158752