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CHEMBLOCK-ZINC01431438

 MMsINC code: MMs00523939
Type: Neutral
Formula: C11H13NO5
SMILES:   Oc1ccc(cc1CNC(OCC)=O)C(O)=O
InChI:   InChI=1/C11H13NO5/c1-2-17-11(16)12-6-8-5-7(10(14)15)3-4-9(8)13/h3-5,13H,2,6H2,1H3,(H,12,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.42351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -1.54249  SlogP: 1.6029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648708  Sterimol/B1: 2.22054  Sterimol/B2: 4.0814  Sterimol/B3: 4.65837
  Sterimol/B4: 4.73065  Sterimol/L: 15.6421 
 
 Surface and Volume Properties
  Accessible surface: 468.249  Positive charged surface: 302.658  Negative charged surface: 165.592  Volume: 215.625
  Hydrophobic surface: 244.075  Hydrophilic surface: 224.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00523940
CHEMBLOCK-ZINC01431438