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PUBCHEM-ZINC02019366

 MMsINC code: MMs02854990
Type: Neutral
Formula: C15H23NO2
SMILES:   O(C(=O)c1ccccc1)CC(NCC(C)C)(C)C
InChI:   InChI=1/C15H23NO2/c1-12(2)10-16-15(3,4)11-18-14(17)13-8-6-5-7-9-13/h5-9,12,16H,10-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.91872  SlogP: 2.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474068  Sterimol/B1: 3.25398  Sterimol/B2: 3.37809  Sterimol/B3: 3.79988
  Sterimol/B4: 4.72313  Sterimol/L: 17.1514 
 
 Surface and Volume Properties
  Accessible surface: 522.167  Positive charged surface: 338.838  Negative charged surface: 183.329  Volume: 269.5
  Hydrophobic surface: 401.292  Hydrophilic surface: 120.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02854991
PUBCHEM-ZINC02019366