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NCID-ZINC01677047

 MMsINC code: MMs02312137
Type: Neutral
Formula: C15H22O2
SMILES:   O1C(COC1CCCCCC)c1ccccc1
InChI:   InChI=1/C15H22O2/c1-2-3-4-8-11-15-16-12-14(17-15)13-9-6-5-7-10-13/h5-7,9-10,14-15H,2-4,8,11-12H2,1H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.339 g/mol  logS: -4.26315  SlogP: 4.1665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035606  Sterimol/B1: 3.20362  Sterimol/B2: 3.27093  Sterimol/B3: 3.75463
  Sterimol/B4: 3.9864  Sterimol/L: 18.4911 
 
 Surface and Volume Properties
  Accessible surface: 524.008  Positive charged surface: 377.46  Negative charged surface: 146.548  Volume: 256.875
  Hydrophobic surface: 480.536  Hydrophilic surface: 43.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.