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KEYORGANICS-ZINC01405759

 MMsINC code: MMs02109189
Type: Neutral
Formula: C16H22N2O3
SMILES:   O1CCN(CC1)CC(O)COc1c2cc([nH]c2ccc1)C
InChI:   InChI=1/C16H22N2O3/c1-12-9-14-15(17-12)3-2-4-16(14)21-11-13(19)10-18-5-7-20-8-6-18/h2-4,9,13,17,19H,5-8,10-11H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.02538  SlogP: 1.54822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034616  Sterimol/B1: 2.31788  Sterimol/B2: 3.43567  Sterimol/B3: 3.53394
  Sterimol/B4: 8.08311  Sterimol/L: 16.9587 
 
 Surface and Volume Properties
  Accessible surface: 561.037  Positive charged surface: 413.68  Negative charged surface: 141.793  Volume: 287.75
  Hydrophobic surface: 473.916  Hydrophilic surface: 87.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02109190
KEYORGANICS-ZINC01405759