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ACDBLOCKS-ZINC03881816

 MMsINC code: MMs00001817
Type: Neutral
Formula: C12H11NO4
SMILES:   OC(=O)c1cc2c([nH]c(C)c2CC(O)=O)cc1
InChI:   InChI=1/C12H11NO4/c1-6-8(5-11(14)15)9-4-7(12(16)17)2-3-10(9)13-6/h2-4,13H,5H2,1H3,(H,14,15)(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.223 g/mol  logS: -1.98844  SlogP: 1.80159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552923  Sterimol/B1: 2.57906  Sterimol/B2: 3.00101  Sterimol/B3: 3.60212
  Sterimol/B4: 6.44768  Sterimol/L: 12.329 
 
 Surface and Volume Properties
  Accessible surface: 430.255  Positive charged surface: 248.389  Negative charged surface: 178.005  Volume: 206.75
  Hydrophobic surface: 219.539  Hydrophilic surface: 210.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00001818
ACDBLOCKS-ZINC03881816