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NCID-ZINC01697033

MMsINC code: MMs02327709

Type: Neutral
Formula: C13H20O2
SMILES:   O(CC(O)c1ccccc1)CCCCC
InChI:   InChI=1/C13H20O2/c1-2-3-7-10-15-11-13(14)12-8-5-4-6-9-12/h4-6,8-9,13-14H,2-3,7,10-11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.9092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -2.85796  SlogP: 3.0223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444147  Sterimol/B1: 2.28746  Sterimol/B2: 3.67941  Sterimol/B3: 3.70599
  Sterimol/B4: 4.03862  Sterimol/L: 17.1489 
 
 Surface and Volume Properties
  Accessible surface: 482.837  Positive charged surface: 339.934  Negative charged surface: 142.903  Volume: 231.25
  Hydrophobic surface: 413.651  Hydrophilic surface: 69.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.