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PUBCHEM-ZINC00442760

 MMsINC code: MMs02684193
Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)c1c2CCCCCCc2nc2c1cccc2
InChI:   InChI=1/C16H17NO2/c18-16(19)15-11-7-3-1-2-4-9-13(11)17-14-10-6-5-8-12(14)15/h5-6,8,10H,1-4,7,9H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -4.06207  SlogP: 3.59194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101169  Sterimol/B1: 3.4189  Sterimol/B2: 3.57642  Sterimol/B3: 4.45857
  Sterimol/B4: 5.57666  Sterimol/L: 12.758 
 
 Surface and Volume Properties
  Accessible surface: 460.107  Positive charged surface: 282.156  Negative charged surface: 172.666  Volume: 248.375
  Hydrophobic surface: 365.352  Hydrophilic surface: 94.755
 
 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


MMs02684194
PUBCHEM-ZINC00442760