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APOLLO-ZINC02557735

 MMsINC code: MMs00053540
Type: Neutral
Formula: C12H17NO4
SMILES:   O(CCOC)c1ccc(cc1N)CCC(O)=O
InChI:   InChI=1/C12H17NO4/c1-16-6-7-17-11-4-2-9(8-10(11)13)3-5-12(14)15/h2,4,8H,3,5-7,13H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.271 g/mol  logS: -1.21157  SlogP: 1.31117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530909  Sterimol/B1: 2.45939  Sterimol/B2: 3.84844  Sterimol/B3: 3.91989
  Sterimol/B4: 4.4508  Sterimol/L: 16.6775 
 
 Surface and Volume Properties
  Accessible surface: 493.016  Positive charged surface: 373.53  Negative charged surface: 119.486  Volume: 232.875
  Hydrophobic surface: 326.7  Hydrophilic surface: 166.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00053541
APOLLO-ZINC02557735