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ASINEX-ZINC00049457

 MMsINC code: MMs00064712
Type: Neutral
Formula: C17H21NO2
SMILES:   O1C(CN(CC1C)Cc1c2c(ccc1O)cccc2)C
InChI:   InChI=1/C17H21NO2/c1-12-9-18(10-13(2)20-12)11-16-15-6-4-3-5-14(15)7-8-17(16)19/h3-8,12-13,19H,9-11H2,1-2H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.71816  SlogP: 3.421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127384  Sterimol/B1: 3.03456  Sterimol/B2: 3.65812  Sterimol/B3: 3.76607
  Sterimol/B4: 6.89857  Sterimol/L: 13.3964 
 
 Surface and Volume Properties
  Accessible surface: 509.397  Positive charged surface: 329.651  Negative charged surface: 169.412  Volume: 275.625
  Hydrophobic surface: 424.115  Hydrophilic surface: 85.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00064713
ASINEX-ZINC00049457