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PUBCHEM-ZINC03632722

 MMsINC code: MMs03028275
Type: Neutral
Formula: C15H23NO
SMILES:   OC(C(N1CCCCC1)(C)C)c1ccccc1
InChI:   InChI=1/C15H23NO/c1-15(2,16-11-7-4-8-12-16)14(17)13-9-5-3-6-10-13/h3,5-6,9-10,14,17H,4,7-8,11-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.355 g/mol  logS: -2.46236  SlogP: 3.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25364  Sterimol/B1: 2.37041  Sterimol/B2: 2.81924  Sterimol/B3: 4.4172
  Sterimol/B4: 7.35761  Sterimol/L: 11.5581 
 
 Surface and Volume Properties
  Accessible surface: 437.973  Positive charged surface: 296.349  Negative charged surface: 141.623  Volume: 250.875
  Hydrophobic surface: 374.772  Hydrophilic surface: 63.201
 
 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


MMs03028276
PUBCHEM-ZINC03632722