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NCID-ZINC05179383

 MMsINC code: MMs02445812
Type: Neutral
Formula: C11H16O2
SMILES:   OC(=O)C(\C=C/C=C(\CC=C)/C)C
InChI:   InChI=1/C11H16O2/c1-4-6-9(2)7-5-8-10(3)11(12)13/h4-5,7-8,10H,1,6H2,2-3H3,(H,12,13)/b8-5-,9-7-/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=43.7695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -3.27096  SlogP: 2.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112784  Sterimol/B1: 2.11958  Sterimol/B2: 2.33595  Sterimol/B3: 4.88248
  Sterimol/B4: 5.40985  Sterimol/L: 13.1321 
 
 Surface and Volume Properties
  Accessible surface: 429.23  Positive charged surface: 267.497  Negative charged surface: 161.734  Volume: 198.625
  Hydrophobic surface: 262.233  Hydrophilic surface: 166.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02445813
NCID-ZINC05179383