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ENAMINE-ZINC04200452

 MMsINC code: MMs01533216
Type: Neutral
Formula: C10H9NO3
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)C#N
InChI:   InChI=1/C10H9NO3/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7H,1H3,(H,12,13)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -2.10924  SlogP: 1.41018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697716  Sterimol/B1: 2.32021  Sterimol/B2: 2.65159  Sterimol/B3: 3.83358
  Sterimol/B4: 4.97152  Sterimol/L: 13.781 
 
 Surface and Volume Properties
  Accessible surface: 390.753  Positive charged surface: 210.969  Negative charged surface: 179.784  Volume: 178.375
  Hydrophobic surface: 191.397  Hydrophilic surface: 199.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01533217
ENAMINE-ZINC04200452