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ASINEX-ZINC00061923

 MMsINC code: MMs00067158
Type: Neutral
Formula: C13H15NO3
SMILES:   O=C1N(CC(C1)C(O)=O)c1ccc(cc1)CC
InChI:   InChI=1/C13H15NO3/c1-2-9-3-5-11(6-4-9)14-8-10(13(16)17)7-12(14)15/h3-6,10H,2,7-8H2,1H3,(H,16,17)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.7081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.2532  SlogP: 1.68647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408861  Sterimol/B1: 2.14996  Sterimol/B2: 3.18277  Sterimol/B3: 3.90255
  Sterimol/B4: 4.73907  Sterimol/L: 15.4397 
 
 Surface and Volume Properties
  Accessible surface: 450.578  Positive charged surface: 281.854  Negative charged surface: 168.725  Volume: 225.5
  Hydrophobic surface: 298.653  Hydrophilic surface: 151.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00067159
ASINEX-ZINC00061923