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PUBCHEM-ZINC05962985

 MMsINC code: MMs03463326
Type: Neutral
Formula: C16H25NO2
SMILES:   O(C)c1cc2c(cc1OC)CCCCC2NC(C)C
InChI:   InChI=1/C16H25NO2/c1-11(2)17-14-8-6-5-7-12-9-15(18-3)16(19-4)10-13(12)14/h9-11,14,17H,5-8H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.8502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.381 g/mol  logS: -3.29664  SlogP: 3.56477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.339309  Sterimol/B1: 2.47225  Sterimol/B2: 3.91272  Sterimol/B3: 5.88529
  Sterimol/B4: 6.49633  Sterimol/L: 12.8674 
 
 Surface and Volume Properties
  Accessible surface: 504.272  Positive charged surface: 412.124  Negative charged surface: 92.1479  Volume: 278
  Hydrophobic surface: 445.626  Hydrophilic surface: 58.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03463327
PUBCHEM-ZINC05962985