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NCID-ZINC04777570

 MMsINC code: MMs02404796
Type: Neutral
Formula: C18H23NO2
SMILES:   OC(C(NCCC(O)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H23NO2/c1-14(20)12-13-19-17(15-8-4-2-5-9-15)18(21)16-10-6-3-7-11-16/h2-11,14,17-21H,12-13H2,1H3/t14-,17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.01718  SlogP: 3.0128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102873  Sterimol/B1: 3.83341  Sterimol/B2: 4.2721  Sterimol/B3: 4.81391
  Sterimol/B4: 6.18758  Sterimol/L: 15.7303 
 
 Surface and Volume Properties
  Accessible surface: 544.92  Positive charged surface: 352.961  Negative charged surface: 191.96  Volume: 299.75
  Hydrophobic surface: 443.729  Hydrophilic surface: 101.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02404797
NCID-ZINC04777570