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PUBCHEM-ZINC06635209

 MMsINC code: MMs03831687
Type: Neutral
Formula: C15H25NO
SMILES:   OC(C(N(CCCCC)C)C)c1ccccc1
InChI:   InChI=1/C15H25NO/c1-4-5-9-12-16(3)13(2)15(17)14-10-7-6-8-11-14/h6-8,10-11,13,15,17H,4-5,9,12H2,1-3H3/t13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.371 g/mol  logS: -2.94042  SlogP: 3.326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658377  Sterimol/B1: 3.20239  Sterimol/B2: 3.52692  Sterimol/B3: 3.61976
  Sterimol/B4: 6.34488  Sterimol/L: 16.1558 
 
 Surface and Volume Properties
  Accessible surface: 511.881  Positive charged surface: 359.407  Negative charged surface: 152.474  Volume: 269.375
  Hydrophobic surface: 439.295  Hydrophilic surface: 72.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03831688
PUBCHEM-ZINC06635209