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PUBCHEM-ZINC02504906

 MMsINC code: MMs02890148
Type: Neutral
Formula: C14H18O2
SMILES:   OC(=O)\C=C\c1ccc(cc1)CCCCC
InChI:   InChI=1/C14H18O2/c1-2-3-4-5-12-6-8-13(9-7-12)10-11-14(15)16/h6-11H,2-5H2,1H3,(H,15,16)/b11-10+

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Potential Energy
Epot(MMFF94)=26.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.296 g/mol  logS: -4.3949  SlogP: 3.51707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405517  Sterimol/B1: 2.66435  Sterimol/B2: 2.85971  Sterimol/B3: 3.97266
  Sterimol/B4: 4.58157  Sterimol/L: 17.4287 
 
 Surface and Volume Properties
  Accessible surface: 487.052  Positive charged surface: 303.334  Negative charged surface: 183.718  Volume: 233.375
  Hydrophobic surface: 361.098  Hydrophilic surface: 125.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02890149
PUBCHEM-ZINC02504906