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PUBCHEM-ZINC03678330

 MMsINC code: MMs03039882
Type: Neutral
Formula: C15H23NO2
SMILES:   O(C(=O)CC(N)c1ccc(cc1)C(CC)C)CC
InChI:   InChI=1/C15H23NO2/c1-4-11(3)12-6-8-13(9-7-12)14(16)10-15(17)18-5-2/h6-9,11,14H,4-5,10,16H2,1-3H3/t11-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -3.68668  SlogP: 3.2486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0547345  Sterimol/B1: 3.10832  Sterimol/B2: 3.93658  Sterimol/B3: 4.15944
  Sterimol/B4: 4.27492  Sterimol/L: 18.1013 
 
 Surface and Volume Properties
  Accessible surface: 534.274  Positive charged surface: 370.825  Negative charged surface: 163.449  Volume: 271.75
  Hydrophobic surface: 391.514  Hydrophilic surface: 142.76
 
 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


MMs03039883
PUBCHEM-ZINC03678330