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NCID-ZINC01874406

 MMsINC code: MMs02377341
Type: Neutral
Formula: C16H24O2
SMILES:   O1C(OCC(CC)C1CCC)(C)c1ccccc1
InChI:   InChI=1/C16H24O2/c1-4-9-15-13(5-2)12-17-16(3,18-15)14-10-7-6-8-11-14/h6-8,10-11,13,15H,4-5,9,12H2,1-3H3/t13-,15+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.366 g/mol  logS: -4.13869  SlogP: 4.4125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113722  Sterimol/B1: 2.41991  Sterimol/B2: 3.05228  Sterimol/B3: 4.10486
  Sterimol/B4: 8.82309  Sterimol/L: 13.5668 
 
 Surface and Volume Properties
  Accessible surface: 500.489  Positive charged surface: 337.488  Negative charged surface: 163.001  Volume: 270.875
  Hydrophobic surface: 434.772  Hydrophilic surface: 65.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.