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KEYORGANICS-ZINC04084733

 MMsINC code: MMs02121350
Type: Neutral
Formula: C17H20N2O3
SMILES:   o1cccc1CNCC(O)COc1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C17H20N2O3/c1-12-8-15-16(19-12)5-2-6-17(15)22-11-13(20)9-18-10-14-4-3-7-21-14/h2-8,13,18-20H,9-11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.358 g/mol  logS: -3.12242  SlogP: 2.86522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248678  Sterimol/B1: 2.24255  Sterimol/B2: 2.99351  Sterimol/B3: 3.43171
  Sterimol/B4: 8.18608  Sterimol/L: 18.4683 
 
 Surface and Volume Properties
  Accessible surface: 597.311  Positive charged surface: 369.222  Negative charged surface: 222.525  Volume: 296.625
  Hydrophobic surface: 489.836  Hydrophilic surface: 107.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02121351
KEYORGANICS-ZINC04084733