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AURORAFEINCHEMIE-ZINC02156126

 MMsINC code: MMs00451851
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(ccc(OC(C(=O)NC(C(O)=O)c3ccccc3)C)c2C)C(C)=C(C)C1=O
InChI:   InChI=1/C23H23NO6/c1-12-13(2)23(28)30-20-14(3)18(11-10-17(12)20)29-15(4)21(25)24-19(22(26)27)16-8-6-5-7-9-16/h5-11,15,19H,1-4H3,(H,24,25)(H,26,27)/t15-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.59272  SlogP: 3.51232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501041  Sterimol/B1: 2.21772  Sterimol/B2: 3.88707  Sterimol/B3: 4.42697
  Sterimol/B4: 7.45298  Sterimol/L: 19.4935 
 
 Surface and Volume Properties
  Accessible surface: 680.879  Positive charged surface: 394.759  Negative charged surface: 286.12  Volume: 381.375
  Hydrophobic surface: 501.055  Hydrophilic surface: 179.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00451852
AURORAFEINCHEMIE-ZINC02156126