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ASINEX-ZINC00116389

 MMsINC code: MMs00077415
Type: Neutral
Formula: C10H11NO4
SMILES:   O(CC)C(=O)Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C10H11NO4/c1-2-15-10(14)11-8-5-3-4-7(6-8)9(12)13/h3-6H,2H2,1H3,(H,11,14)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.201 g/mol  logS: -1.9604  SlogP: 1.9532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190101  Sterimol/B1: 2.57116  Sterimol/B2: 2.96329  Sterimol/B3: 4.27384
  Sterimol/B4: 4.83886  Sterimol/L: 13.606 
 
 Surface and Volume Properties
  Accessible surface: 425.971  Positive charged surface: 267.745  Negative charged surface: 158.226  Volume: 190.875
  Hydrophobic surface: 246.653  Hydrophilic surface: 179.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00077416
ASINEX-ZINC00116389