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CHEMBRIDGE-ZINC04842754

 MMsINC code: MMs00800111
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CC=C)c1ccccc1OCCN(CC)CC
InChI:   InChI=1/C15H23NO2/c1-4-12-17-14-9-7-8-10-15(14)18-13-11-16(5-2)6-3/h4,7-10H,1,5-6,11-13H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.53418  SlogP: 2.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670215  Sterimol/B1: 2.92986  Sterimol/B2: 3.92053  Sterimol/B3: 5.28879
  Sterimol/B4: 6.74677  Sterimol/L: 13.5493 
 
 Surface and Volume Properties
  Accessible surface: 541.193  Positive charged surface: 377.146  Negative charged surface: 164.047  Volume: 272.625
  Hydrophobic surface: 433.652  Hydrophilic surface: 107.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00800112
CHEMBRIDGE-ZINC04842754