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ASINEX-ZINC04299047

 MMsINC code: MMs00323473
Type: Ionized
Formula: C10H16NO3+
SMILES:   O(CC(O)C[NH3+])c1ccccc1OC
InChI:   InChI=1/C10H15NO3/c1-13-9-4-2-3-5-10(9)14-7-8(12)6-11/h2-5,8,12H,6-7,11H2,1H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.242 g/mol  logS: -0.95007  SlogP: -0.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315676  Sterimol/B1: 2.50138  Sterimol/B2: 2.51013  Sterimol/B3: 2.77484
  Sterimol/B4: 7.57575  Sterimol/L: 13.1876 
 
 Surface and Volume Properties
  Accessible surface: 438.276  Positive charged surface: 350.526  Negative charged surface: 87.7499  Volume: 200.25
  Hydrophobic surface: 322.924  Hydrophilic surface: 115.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00323472
ASINEX-ZINC04299047