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ENAMINE-ZINC05699999

 MMsINC code: MMs01635321
Type: Tautomer
Formula: C17H23NO3
SMILES:   O(CCOCCN(CCO)C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H23NO3/c1-18(9-11-19)10-12-20-13-14-21-17-8-4-6-15-5-2-3-7-16(15)17/h2-8,19H,9-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -3.15113  SlogP: 2.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114063  Sterimol/B1: 2.37447  Sterimol/B2: 3.38608  Sterimol/B3: 5.96698
  Sterimol/B4: 6.56164  Sterimol/L: 15.6915 
 
 Surface and Volume Properties
  Accessible surface: 585.8  Positive charged surface: 439.781  Negative charged surface: 134.614  Volume: 296.75
  Hydrophobic surface: 535.925  Hydrophilic surface: 49.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01635320
ENAMINE-ZINC05699999