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IBS-ZINC04765357

 MMsINC code: MMs01892214
Type: Neutral
Formula: C17H23NO2
SMILES:   O(CC(O)CN(CC)CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H23NO2/c1-3-18(4-2)12-15(19)13-20-17-11-7-9-14-8-5-6-10-16(14)17/h5-11,15,19H,3-4,12-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -3.66291  SlogP: 2.9213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521188  Sterimol/B1: 2.71938  Sterimol/B2: 2.80619  Sterimol/B3: 4.4398
  Sterimol/B4: 7.02589  Sterimol/L: 15.8471 
 
 Surface and Volume Properties
  Accessible surface: 557.157  Positive charged surface: 365.406  Negative charged surface: 180.927  Volume: 289.5
  Hydrophobic surface: 475.682  Hydrophilic surface: 81.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01892215
IBS-ZINC04765357