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NCID-ZINC01695522

 MMsINC code: MMs02326486
Type: Neutral
Formula: C15H24O
SMILES:   OC(Cc1ccccc1)C(CCCC)CC
InChI:   InChI=1/C15H24O/c1-3-5-11-14(4-2)15(16)12-13-9-7-6-8-10-13/h6-10,14-16H,3-5,11-12H2,1-2H3/t14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.356 g/mol  logS: -4.009  SlogP: 3.80637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863982  Sterimol/B1: 2.48812  Sterimol/B2: 3.0094  Sterimol/B3: 3.81678
  Sterimol/B4: 6.99605  Sterimol/L: 15.2981 
 
 Surface and Volume Properties
  Accessible surface: 495.602  Positive charged surface: 335.517  Negative charged surface: 160.084  Volume: 255.375
  Hydrophobic surface: 427.384  Hydrophilic surface: 68.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.