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NCID-ZINC04569419

 MMsINC code: MMs02391435
Type: Neutral
Formula: C13H16O
SMILES:   O=C1CCCCC1(C)c1ccccc1
InChI:   InChI=1/C13H16O/c1-13(10-6-5-9-12(13)14)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.27 g/mol  logS: -2.77711  SlogP: 3.0874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170082  Sterimol/B1: 2.28375  Sterimol/B2: 2.76413  Sterimol/B3: 4.67398
  Sterimol/B4: 5.00945  Sterimol/L: 12.0238 
 
 Surface and Volume Properties
  Accessible surface: 390.13  Positive charged surface: 244.776  Negative charged surface: 145.354  Volume: 201.25
  Hydrophobic surface: 345.788  Hydrophilic surface: 44.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.