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PUBCHEM-ZINC02000780

 MMsINC code: MMs02843075
Type: Neutral
Formula: C15H23NO2
SMILES:   OC1CCCCC1C(N(C)C)c1cc(O)ccc1
InChI:   InChI=1/C15H23NO2/c1-16(2)15(11-6-5-7-12(17)10-11)13-8-3-4-9-14(13)18/h5-7,10,13-15,17-18H,3-4,8-9H2,1-2H3/t13-,14+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.03754  SlogP: 2.6415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218798  Sterimol/B1: 2.54564  Sterimol/B2: 2.84627  Sterimol/B3: 4.84042
  Sterimol/B4: 7.29364  Sterimol/L: 12.3522 
 
 Surface and Volume Properties
  Accessible surface: 465.31  Positive charged surface: 352.884  Negative charged surface: 112.425  Volume: 258.25
  Hydrophobic surface: 382.113  Hydrophilic surface: 83.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02843076
PUBCHEM-ZINC02000780