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ENAMINE-ZINC01747061

 MMsINC code: MMs01243885
Type: Ionized
Formula: C10H16NO2+
SMILES:   O(C)c1c(cccc1OC)C[NH2+]C
InChI:   InChI=1/C10H15NO2/c1-11-7-8-5-4-6-9(12-2)10(8)13-3/h4-6,11H,7H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.243 g/mol  logS: -1.20175  SlogP: 0.6634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808967  Sterimol/B1: 2.43398  Sterimol/B2: 3.65597  Sterimol/B3: 4.04267
  Sterimol/B4: 5.46644  Sterimol/L: 11.9417 
 
 Surface and Volume Properties
  Accessible surface: 408.696  Positive charged surface: 354.251  Negative charged surface: 54.445  Volume: 193.125
  Hydrophobic surface: 351.313  Hydrophilic surface: 57.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01243884
ENAMINE-ZINC01747061