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ENAMINE-ZINC01747061

 MMsINC code: MMs01243884
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C)c1c(cccc1OC)CNC
InChI:   InChI=1/C10H15NO2/c1-11-7-8-5-4-6-9(12-2)10(8)13-3/h4-6,11H,7H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.22614  SlogP: 1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0920967  Sterimol/B1: 2.48122  Sterimol/B2: 3.75469  Sterimol/B3: 4.8124
  Sterimol/B4: 4.90935  Sterimol/L: 12.1379 
 
 Surface and Volume Properties
  Accessible surface: 404.816  Positive charged surface: 341.413  Negative charged surface: 63.4025  Volume: 191.75
  Hydrophobic surface: 365.144  Hydrophilic surface: 39.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01243885
ENAMINE-ZINC01747061