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MDPI-ZINC03851191

 MMsINC code: MMs02183178
Type: Neutral
Formula: C13H16O
SMILES:   OC(C1CCCC=C1)c1ccccc1
InChI:   InChI=1/C13H16O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-5,7-9,12-14H,2,6,10H2/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.27 g/mol  logS: -2.4794  SlogP: 3.1718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104414  Sterimol/B1: 2.59558  Sterimol/B2: 3.62894  Sterimol/B3: 3.81495
  Sterimol/B4: 4.63417  Sterimol/L: 12.1976 
 
 Surface and Volume Properties
  Accessible surface: 406.496  Positive charged surface: 259.006  Negative charged surface: 147.49  Volume: 203.875
  Hydrophobic surface: 345.348  Hydrophilic surface: 61.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.