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NCID-ZINC01672104

 MMsINC code: MMs02308190
Type: Neutral
Formula: C15H22O3
SMILES:   O1C(OCC1CCCCO)(Cc1ccccc1)C
InChI:   InChI=1/C15H22O3/c1-15(11-13-7-3-2-4-8-13)17-12-14(18-15)9-5-6-10-16/h2-4,7-8,14,16H,5-6,9-12H2,1H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -2.63997  SlogP: 2.52327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538128  Sterimol/B1: 2.39003  Sterimol/B2: 2.67295  Sterimol/B3: 4.5034
  Sterimol/B4: 5.09547  Sterimol/L: 17.4938 
 
 Surface and Volume Properties
  Accessible surface: 520.285  Positive charged surface: 376.035  Negative charged surface: 144.25  Volume: 262.5
  Hydrophobic surface: 441.238  Hydrophilic surface: 79.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.