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ENAMINE-ZINC01462672

 MMsINC code: MMs01240607
Type: Neutral
Formula: C17H23NO2
SMILES:   O(CC(O)CN(CC)CC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H23NO2/c1-3-18(4-2)12-16(19)13-20-17-10-9-14-7-5-6-8-15(14)11-17/h5-11,16,19H,3-4,12-13H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4935 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: 0.0401917  Sterimol/B1: 2.30696  Sterimol/B2: 2.95831  Sterimol/B3: 4.0209
  Sterimol/B4: 5.94037  Sterimol/L: 17.4028 
 
 Surface and Volume Properties
  Accessible surface: 554.964  Positive charged surface: 363.95  Negative charged surface: 180.429  Volume: 290
  Hydrophobic surface: 468.348  Hydrophilic surface: 86.616
 
 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


MMs01240608
ENAMINE-ZINC01462672