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MDPI-ZINC03847102

 MMsINC code: MMs02180545
Type: Neutral
Formula: C12H12O
SMILES:   OC1C=Cc2c(C=C1C)cccc2
InChI:   InChI=1/C12H12O/c1-9-8-11-5-3-2-4-10(11)6-7-12(9)13/h2-8,12-13H,1H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.227 g/mol  logS: -2.30689  SlogP: 2.4776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122844  Sterimol/B1: 2.75655  Sterimol/B2: 3.06008  Sterimol/B3: 3.81406
  Sterimol/B4: 5.26016  Sterimol/L: 11.0812 
 
 Surface and Volume Properties
  Accessible surface: 374.416  Positive charged surface: 235.453  Negative charged surface: 138.963  Volume: 182.75
  Hydrophobic surface: 320.065  Hydrophilic surface: 54.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.