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NCID-ZINC01617674

 MMsINC code: MMs02266745
Type: Neutral
Formula: C11H14O3
SMILES:   O=C1C2=C(CCCC2)C(CC1)C(O)=O
InChI:   InChI=1/C11H14O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h9H,1-6H2,(H,13,14)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=18.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -1.68831  SlogP: 1.9207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143543  Sterimol/B1: 2.51619  Sterimol/B2: 3.76665  Sterimol/B3: 3.96957
  Sterimol/B4: 6.06778  Sterimol/L: 10.1547 
 
 Surface and Volume Properties
  Accessible surface: 376.792  Positive charged surface: 258.02  Negative charged surface: 118.771  Volume: 185.375
  Hydrophobic surface: 256.034  Hydrophilic surface: 120.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02266746
NCID-ZINC01617674