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NCID-ZINC01693608

 MMsINC code: MMs02325080
Type: Neutral
Formula: C10H14O3
SMILES:   O1C(OC(CC1C)C)c1occc1
InChI:   InChI=1/C10H14O3/c1-7-6-8(2)13-10(12-7)9-4-3-5-11-9/h3-5,7-8,10H,6H2,1-2H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=28.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -2.28105  SlogP: 2.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133046  Sterimol/B1: 2.21242  Sterimol/B2: 3.16484  Sterimol/B3: 3.19361
  Sterimol/B4: 6.73162  Sterimol/L: 11.2008 
 
 Surface and Volume Properties
  Accessible surface: 397.677  Positive charged surface: 245.145  Negative charged surface: 152.532  Volume: 182.125
  Hydrophobic surface: 328.612  Hydrophilic surface: 69.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.