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AURORAFEINCHEMIE-ZINC02562440

 MMsINC code: MMs00454786
Type: Ionized
Formula: C10H15N2O2+
SMILES:   O(Cc1ccccc1)C(=O)NCC[NH3+]
InChI:   InChI=1/C10H14N2O2/c11-6-7-12-10(13)14-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.41841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.242 g/mol  logS: -1.2748  SlogP: 0.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477073  Sterimol/B1: 2.16895  Sterimol/B2: 3.58212  Sterimol/B3: 3.87485
  Sterimol/B4: 4.11455  Sterimol/L: 15.0078 
 
 Surface and Volume Properties
  Accessible surface: 443.158  Positive charged surface: 328.343  Negative charged surface: 114.815  Volume: 199.875
  Hydrophobic surface: 293.584  Hydrophilic surface: 149.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00454785
AURORAFEINCHEMIE-ZINC02562440