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AURORAFEINCHEMIE-ZINC04612780

 MMsINC code: MMs00469959
Type: Neutral
Formula: C19H23NO2
SMILES:   O1CCN(CC1)CC(C(O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO2/c21-19(17-9-5-2-6-10-17)18(16-7-3-1-4-8-16)15-20-11-13-22-14-12-20/h1-10,18-19,21H,11-15H2/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.398 g/mol  logS: -3.0492  SlogP: 2.9315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189334  Sterimol/B1: 2.51712  Sterimol/B2: 3.50438  Sterimol/B3: 4.35595
  Sterimol/B4: 7.8431  Sterimol/L: 14.4426 
 
 Surface and Volume Properties
  Accessible surface: 534.195  Positive charged surface: 380.933  Negative charged surface: 153.262  Volume: 308.75
  Hydrophobic surface: 485.795  Hydrophilic surface: 48.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00469960
AURORAFEINCHEMIE-ZINC04612780