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PUBCHEM-ZINC02009214

 MMsINC code: MMs02848143
Type: Neutral
Formula: C15H23NO3
SMILES:   O(CC)c1ccc(cc1)C(OCCNCCCC)=O
InChI:   InChI=1/C15H23NO3/c1-3-5-10-16-11-12-19-15(17)13-6-8-14(9-7-13)18-4-2/h6-9,16H,3-5,10-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.353 g/mol  logS: -2.95534  SlogP: 2.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324041  Sterimol/B1: 2.14311  Sterimol/B2: 2.48229  Sterimol/B3: 4.0249
  Sterimol/B4: 8.31921  Sterimol/L: 17.3196 
 
 Surface and Volume Properties
  Accessible surface: 583.205  Positive charged surface: 432.217  Negative charged surface: 150.988  Volume: 280.25
  Hydrophobic surface: 476.582  Hydrophilic surface: 106.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02848144
PUBCHEM-ZINC02009214