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PUBCHEM-ZINC05934291

 MMsINC code: MMs03452090
Type: Neutral
Formula: C14H19NO2
SMILES:   O1C(COC1c1ccccc1)C1NCCCC1
InChI:   InChI=1/C14H19NO2/c1-2-6-11(7-3-1)14-16-10-13(17-14)12-8-4-5-9-15-12/h1-3,6-7,12-15H,4-5,8-10H2/t12-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.311 g/mol  logS: -2.19438  SlogP: 2.3382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604729  Sterimol/B1: 2.83646  Sterimol/B2: 3.21796  Sterimol/B3: 3.8426
  Sterimol/B4: 5.59165  Sterimol/L: 14.6042 
 
 Surface and Volume Properties
  Accessible surface: 469.809  Positive charged surface: 337.039  Negative charged surface: 132.77  Volume: 236.875
  Hydrophobic surface: 438.825  Hydrophilic surface: 30.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03452091
PUBCHEM-ZINC05934291