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AURORAFEINCHEMIE-ZINC02118597

 MMsINC code: MMs00450713
Type: Neutral
Formula: C22H23NO6
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OCC(=O)NC(C(CC)C)C(O)=O)c2C
InChI:   InChI=1/C22H23NO6/c1-4-12(2)19(21(25)26)23-18(24)11-28-17-10-9-15-14-7-5-6-8-16(14)22(27)29-20(15)13(17)3/h5-10,12,19H,4,11H2,1-3H3,(H,23,24)(H,25,26)/t12-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -6.31679  SlogP: 3.18892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403508  Sterimol/B1: 2.40663  Sterimol/B2: 2.99941  Sterimol/B3: 5.78351
  Sterimol/B4: 6.98939  Sterimol/L: 19.6636 
 
 Surface and Volume Properties
  Accessible surface: 668.002  Positive charged surface: 387.976  Negative charged surface: 270.539  Volume: 370.75
  Hydrophobic surface: 457.44  Hydrophilic surface: 210.562
 
 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


MMs00450714
AURORAFEINCHEMIE-ZINC02118597