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PUBCHEM-ZINC05647678

 MMsINC code: MMs03334493
Type: Neutral
Formula: C15H23NO2
SMILES:   O1CC(N(CCC)CCC)Cc2c1c(O)ccc2
InChI:   InChI=1/C15H23NO2/c1-3-8-16(9-4-2)13-10-12-6-5-7-14(17)15(12)18-11-13/h5-7,13,17H,3-4,8-11H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.21303  SlogP: 2.81767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150221  Sterimol/B1: 2.3605  Sterimol/B2: 3.55269  Sterimol/B3: 4.35507
  Sterimol/B4: 8.7521  Sterimol/L: 13.2355 
 
 Surface and Volume Properties
  Accessible surface: 510.406  Positive charged surface: 363.901  Negative charged surface: 146.505  Volume: 264
  Hydrophobic surface: 404.668  Hydrophilic surface: 105.738
 
 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


MMs03334494
PUBCHEM-ZINC05647678