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KEYORGANICS-ZINC04085010

 MMsINC code: MMs02121428
Type: Neutral
Formula: C14H15NO2
SMILES:   O(c1ccc(cc1)CN)c1ccc(OC)cc1
InChI:   InChI=1/C14H15NO2/c1-16-12-6-8-14(9-7-12)17-13-4-2-11(10-15)3-5-13/h2-9H,10,15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.279 g/mol  logS: -2.88289  SlogP: 3.2126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556385  Sterimol/B1: 3.07643  Sterimol/B2: 3.48539  Sterimol/B3: 3.80282
  Sterimol/B4: 4.80207  Sterimol/L: 16.3571 
 
 Surface and Volume Properties
  Accessible surface: 473.622  Positive charged surface: 326.04  Negative charged surface: 147.583  Volume: 230.5
  Hydrophobic surface: 389.246  Hydrophilic surface: 84.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02121429
KEYORGANICS-ZINC04085010