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NCID-ZINC01672162

 MMsINC code: MMs02308248
Type: Neutral
Formula: C20H23NO3
SMILES:   O1CCN(CC)C(CC(=O)c2ccccc2)C1(O)c1ccccc1
InChI:   InChI=1/C20H23NO3/c1-2-21-13-14-24-20(23,17-11-7-4-8-12-17)19(21)15-18(22)16-9-5-3-6-10-16/h3-12,19,23H,2,13-15H2,1H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -3.70961  SlogP: 3.1369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221956  Sterimol/B1: 1.969  Sterimol/B2: 3.01084  Sterimol/B3: 5.20003
  Sterimol/B4: 10.2293  Sterimol/L: 12.946 
 
 Surface and Volume Properties
  Accessible surface: 573.542  Positive charged surface: 363.01  Negative charged surface: 210.532  Volume: 325.125
  Hydrophobic surface: 496.123  Hydrophilic surface: 77.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02308249
NCID-ZINC01672162