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AURORAFEINCHEMIE-ZINC02155827

 MMsINC code: MMs00451829
Type: Neutral
Formula: C22H21NO7
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)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.41 g/mol  logS: -4.24771  SlogP: 2.91652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731197  Sterimol/B1: 2.44515  Sterimol/B2: 3.45447  Sterimol/B3: 6.4148
  Sterimol/B4: 6.44424  Sterimol/L: 19.5145 
 
 Surface and Volume Properties
  Accessible surface: 674.697  Positive charged surface: 391.586  Negative charged surface: 283.111  Volume: 371.25
  Hydrophobic surface: 417.763  Hydrophilic surface: 256.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00451830
AURORAFEINCHEMIE-ZINC02155827