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IBS-ZINC04763897

 MMsINC code: MMs01892019
Type: Neutral
Formula: C11H11NO3
SMILES:   O(C)c1ccc(cc1)C(CC(O)=O)C#N
InChI:   InChI=1/C11H11NO3/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14/h2-5,9H,6H2,1H3,(H,13,14)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.59998  SlogP: 1.77708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840179  Sterimol/B1: 2.32559  Sterimol/B2: 2.86259  Sterimol/B3: 4.84297
  Sterimol/B4: 5.00947  Sterimol/L: 14.0131 
 
 Surface and Volume Properties
  Accessible surface: 417.855  Positive charged surface: 252.1  Negative charged surface: 165.755  Volume: 197.625
  Hydrophobic surface: 255.563  Hydrophilic surface: 162.292
 
 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


MMs01892020
IBS-ZINC04763897