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ASINEX-ZINC04535819

 MMsINC code: MMs00349455
Type: Neutral
Formula: C12H16N2O3
SMILES:   O1CCCC1CNc1ccc(cc1N)C(O)=O
InChI:   InChI=1/C12H16N2O3/c13-10-6-8(12(15)16)3-4-11(10)14-7-9-2-1-5-17-9/h3-4,6,9,14H,1-2,5,7,13H2,(H,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -1.56664  SlogP: 1.5579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296087  Sterimol/B1: 2.50661  Sterimol/B2: 3.11097  Sterimol/B3: 3.20549
  Sterimol/B4: 5.99901  Sterimol/L: 15.1911 
 
 Surface and Volume Properties
  Accessible surface: 460.621  Positive charged surface: 328.356  Negative charged surface: 132.265  Volume: 224.75
  Hydrophobic surface: 294.577  Hydrophilic surface: 166.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00349456
ASINEX-ZINC04535819