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AURORAFEINCHEMIE-ZINC02155827

 MMsINC code: MMs00451830
Type: Ionized
Formula: C22H20NO7-
SMILES:   O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NC(C(=O)[O-])c2ccc(O)cc2)C1=O
InChI:   InChI=1/C22H21NO7/c1-11-15-7-9-17(25)12(2)20(15)30-22(29)16(11)8-10-18(26)23-19(21(27)28)13-3-5-14(24)6-4-13/h3-7,9,19,24-25H,8,10H2,1-2H3,(H,23,26)(H,27,28)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.402 g/mol  logS: -4.50816  SlogP: 1.58182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524492  Sterimol/B1: 2.37972  Sterimol/B2: 3.05055  Sterimol/B3: 4.54311
  Sterimol/B4: 7.67401  Sterimol/L: 18.8267 
 
 Surface and Volume Properties
  Accessible surface: 674.217  Positive charged surface: 370.647  Negative charged surface: 303.57  Volume: 373.375
  Hydrophobic surface: 420.689  Hydrophilic surface: 253.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00451829
AURORAFEINCHEMIE-ZINC02155827