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IBS-ZINC04752135

 MMsINC code: MMs01891812
Type: Neutral
Formula: C14H17NO2
SMILES:   O(CC(O)CNC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H17NO2/c1-15-9-12(16)10-17-14-8-4-6-11-5-2-3-7-13(11)14/h2-8,12,15-16H,9-10H2,1H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.295 g/mol  logS: -2.87754  SlogP: 1.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254768  Sterimol/B1: 2.36721  Sterimol/B2: 3.60428  Sterimol/B3: 4.71924
  Sterimol/B4: 5.16476  Sterimol/L: 15.7516 
 
 Surface and Volume Properties
  Accessible surface: 482.248  Positive charged surface: 328.633  Negative charged surface: 142.793  Volume: 238.625
  Hydrophobic surface: 412.471  Hydrophilic surface: 69.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01891813
IBS-ZINC04752135