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PUBCHEM-ZINC03638928

 MMsINC code: MMs03030573
Type: Neutral
Formula: C14H23NO2
SMILES:   O(Cc1ccccc1)CC(O)CN(CC)CC
InChI:   InChI=1/C14H23NO2/c1-3-15(4-2)10-14(16)12-17-11-13-8-6-5-7-9-13/h5-9,14,16H,3-4,10-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.343 g/mol  logS: -1.85085  SlogP: 2.1723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665249  Sterimol/B1: 2.55578  Sterimol/B2: 2.7103  Sterimol/B3: 4.3705
  Sterimol/B4: 6.24291  Sterimol/L: 15.67 
 
 Surface and Volume Properties
  Accessible surface: 530.811  Positive charged surface: 373.838  Negative charged surface: 156.974  Volume: 262.125
  Hydrophobic surface: 439.173  Hydrophilic surface: 91.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03030574
PUBCHEM-ZINC03638928