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PUBCHEM-ZINC05760441

 MMsINC code: MMs03373854
Type: Neutral
Formula: C17H23NO2
SMILES:   O(CC(O)CCNC(C)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H23NO2/c1-13(2)18-11-10-15(19)12-20-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18-19H,10-12H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.376 g/mol  logS: -3.73373  SlogP: 2.9676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281594  Sterimol/B1: 2.44792  Sterimol/B2: 4.24886  Sterimol/B3: 4.49005
  Sterimol/B4: 5.4458  Sterimol/L: 18.0795 
 
 Surface and Volume Properties
  Accessible surface: 568.441  Positive charged surface: 371.987  Negative charged surface: 185.506  Volume: 290.75
  Hydrophobic surface: 470.059  Hydrophilic surface: 98.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03373855
PUBCHEM-ZINC05760441