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NCID-ZINC01842987

 MMsINC code: MMs02371000
Type: Neutral
Formula: C15H19NO2
SMILES:   O1C(CC(N2CCCCC2)C1=O)c1ccccc1
InChI:   InChI=1/C15H19NO2/c17-15-13(16-9-5-2-6-10-16)11-14(18-15)12-7-3-1-4-8-12/h1,3-4,7-8,13-14H,2,5-6,9-11H2/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.322 g/mol  logS: -2.76926  SlogP: 2.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756406  Sterimol/B1: 2.9164  Sterimol/B2: 3.03051  Sterimol/B3: 4.08349
  Sterimol/B4: 5.44713  Sterimol/L: 14.0419 
 
 Surface and Volume Properties
  Accessible surface: 469.173  Positive charged surface: 308.854  Negative charged surface: 160.319  Volume: 250.25
  Hydrophobic surface: 412.144  Hydrophilic surface: 57.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02371001
NCID-ZINC01842987