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PUBCHEM-ZINC05832993

 MMsINC code: MMs03406483
Type: Neutral
Formula: C16H25NO
SMILES:   Oc1c2CCC(N(CCC)CCC)Cc2ccc1
InChI:   InChI=1/C16H25NO/c1-3-10-17(11-4-2)14-8-9-15-13(12-14)6-5-7-16(15)18/h5-7,14,18H,3-4,8-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -2.39945  SlogP: 3.37144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150174  Sterimol/B1: 2.28779  Sterimol/B2: 3.17481  Sterimol/B3: 4.46809
  Sterimol/B4: 8.64852  Sterimol/L: 13.3336 
 
 Surface and Volume Properties
  Accessible surface: 512.266  Positive charged surface: 367.869  Negative charged surface: 144.397  Volume: 271.625
  Hydrophobic surface: 422.136  Hydrophilic surface: 90.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03406484
PUBCHEM-ZINC05832993