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PUBCHEM-ZINC02994500

 MMsINC code: MMs02976939
Type: Neutral
Formula: C16H25NO2
SMILES:   O(CC(O)CNC(CC)C)c1cc2CCCc2cc1
InChI:   InChI=1/C16H25NO2/c1-3-12(2)17-10-15(18)11-19-16-8-7-13-5-4-6-14(13)9-16/h7-9,12,15,17-18H,3-6,10-11H2,1-2H3/t12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -3.21687  SlogP: 2.30304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459253  Sterimol/B1: 2.17153  Sterimol/B2: 2.46194  Sterimol/B3: 5.12298
  Sterimol/B4: 5.42808  Sterimol/L: 17.9583 
 
 Surface and Volume Properties
  Accessible surface: 563.153  Positive charged surface: 404.542  Negative charged surface: 158.61  Volume: 283.125
  Hydrophobic surface: 465.621  Hydrophilic surface: 97.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02976940
PUBCHEM-ZINC02994500