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PUBCHEM-ZINC03108538

 MMsINC code: MMs02995255
Type: Neutral
Formula: C16H23NO2
SMILES:   OC(=O)c1ncc(cc1)C1CCC(CC1)CCCC
InChI:   InChI=1/C16H23NO2/c1-2-3-4-12-5-7-13(8-6-12)14-9-10-15(16(18)19)17-11-14/h9-13H,2-8H2,1H3,(H,18,19)/t12-,13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -4.94447  SlogP: 4.2438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578468  Sterimol/B1: 2.31616  Sterimol/B2: 2.93609  Sterimol/B3: 3.64559
  Sterimol/B4: 5.18636  Sterimol/L: 18.0351 
 
 Surface and Volume Properties
  Accessible surface: 528.172  Positive charged surface: 380.778  Negative charged surface: 147.395  Volume: 273.5
  Hydrophobic surface: 380.173  Hydrophilic surface: 147.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02995256
PUBCHEM-ZINC03108538