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CHEMBRIDGE-ZINC00367879

 MMsINC code: MMs00610606
Type: Neutral
Formula: C12H13NO4
SMILES:   O1CCCC1C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H13NO4/c14-11(10-5-2-6-17-10)13-9-4-1-3-8(7-9)12(15)16/h1,3-4,7,10H,2,5-6H2,(H,13,14)(H,15,16)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.239 g/mol  logS: -2.25139  SlogP: 1.5023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449057  Sterimol/B1: 2.42609  Sterimol/B2: 3.14665  Sterimol/B3: 3.54771
  Sterimol/B4: 6.43962  Sterimol/L: 13.7032 
 
 Surface and Volume Properties
  Accessible surface: 449.604  Positive charged surface: 293.829  Negative charged surface: 155.775  Volume: 215.5
  Hydrophobic surface: 299.225  Hydrophilic surface: 150.379
 
 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


MMs00610607
CHEMBRIDGE-ZINC00367879