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NCID-ZINC01560128

MMsINC code: MMs02222616

Type: Neutral
Formula: C8H12O2
SMILES:   OC(=O)C1CCCC=CC1
InChI:   InChI=1/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h1,3,7H,2,4-6H2,(H,9,10)/t7-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=17.0419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.7918  SlogP: 1.8174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153999  Sterimol/B1: 2.45773  Sterimol/B2: 2.53647  Sterimol/B3: 3.39139
  Sterimol/B4: 5.45011  Sterimol/L: 10.1251 
 
 Surface and Volume Properties
  Accessible surface: 319.294  Positive charged surface: 216.884  Negative charged surface: 102.41  Volume: 144.125
  Hydrophobic surface: 201.24  Hydrophilic surface: 118.054
 
 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


MMs02222617
NCID-ZINC01560128