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IBS-ZINC02098086

 MMsINC code: MMs01784178
Type: Ionized
Formula: C21H18NO6-
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CCC(=O)NC(C(=O)[O-])c2ccccc2)C1=O
InChI:   InChI=1/C21H19NO6/c1-12-15-8-7-14(23)11-17(15)28-21(27)16(12)9-10-18(24)22-19(20(25)26)13-5-3-2-4-6-13/h2-8,11,19,23H,9-10H2,1H3,(H,22,24)(H,25,26)/p-1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.376 g/mol  logS: -4.70964  SlogP: 1.5678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570047  Sterimol/B1: 2.83699  Sterimol/B2: 3.00118  Sterimol/B3: 5.02361
  Sterimol/B4: 6.44515  Sterimol/L: 18.645 
 
 Surface and Volume Properties
  Accessible surface: 641.973  Positive charged surface: 339.281  Negative charged surface: 302.692  Volume: 351.5
  Hydrophobic surface: 423.757  Hydrophilic surface: 218.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01784177
IBS-ZINC02098086