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CHEMDIV-ZINC02454764

 MMsINC code: MMs00875887
Type: Neutral
Formula: C14H19NO4
SMILES:   O(CC(=O)NC(CC(C)C)C(O)=O)c1ccccc1
InChI:   InChI=1/C14H19NO4/c1-10(2)8-12(14(17)18)15-13(16)9-19-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.309 g/mol  logS: -3.16309  SlogP: 1.6809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789021  Sterimol/B1: 1.969  Sterimol/B2: 3.57356  Sterimol/B3: 5.00675
  Sterimol/B4: 6.39674  Sterimol/L: 15.6421 
 
 Surface and Volume Properties
  Accessible surface: 528.252  Positive charged surface: 325.029  Negative charged surface: 203.223  Volume: 259.25
  Hydrophobic surface: 357.026  Hydrophilic surface: 171.226
 
 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


MMs00875888
CHEMDIV-ZINC02454764