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IBS-ZINC02289049

 MMsINC code: MMs01824560
Type: Neutral
Formula: C13H15NO3
SMILES:   O(CCC)c1ccc(cc1)C(CC(O)=O)C#N
InChI:   InChI=1/C13H15NO3/c1-2-7-17-12-5-3-10(4-6-12)11(9-14)8-13(15)16/h3-6,11H,2,7-8H2,1H3,(H,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.267 g/mol  logS: -2.12896  SlogP: 2.55728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512505  Sterimol/B1: 2.26157  Sterimol/B2: 3.03338  Sterimol/B3: 4.83389
  Sterimol/B4: 5.4555  Sterimol/L: 16.2118 
 
 Surface and Volume Properties
  Accessible surface: 481.526  Positive charged surface: 291.586  Negative charged surface: 189.94  Volume: 230.25
  Hydrophobic surface: 300.443  Hydrophilic surface: 181.083
 
 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


MMs01824561
IBS-ZINC02289049