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ACROSORGANICS-ZINC02567680

 MMsINC code: MMs00014464
Type: Neutral
Formula: C15H18N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccc(cc1)C#N)C(O)=O
InChI:   InChI=1/C15H18N2O4/c1-15(2,3)21-14(20)17-12(13(18)19)8-10-4-6-11(9-16)7-5-10/h4-7,12H,8H2,1-3H3,(H,17,20)(H,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.9977  SlogP: 2.07865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126197  Sterimol/B1: 2.19883  Sterimol/B2: 4.87123  Sterimol/B3: 4.87388
  Sterimol/B4: 8.06948  Sterimol/L: 13.0781 
 
 Surface and Volume Properties
  Accessible surface: 547.048  Positive charged surface: 320.635  Negative charged surface: 226.413  Volume: 278.75
  Hydrophobic surface: 300.099  Hydrophilic surface: 246.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00014465
ACROSORGANICS-ZINC02567680