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AURORAFEINCHEMIE-ZINC04000361

 MMsINC code: MMs00460597
Type: Neutral
Formula: C20H27N3O6
SMILES:   O(C)c1c2c(n(C)c(c2)C(=O)NC(C(=O)NC(C(C)C)C(O)=O)C)c(OC)cc1
InChI:   InChI=1/C20H27N3O6/c1-10(2)16(20(26)27)22-18(24)11(3)21-19(25)13-9-12-14(28-5)7-8-15(29-6)17(12)23(13)4/h7-11,16H,1-6H3,(H,21,25)(H,22,24)(H,26,27)/t11-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.4622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.451 g/mol  logS: -3.19497  SlogP: 1.8984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599881  Sterimol/B1: 2.93381  Sterimol/B2: 4.90045  Sterimol/B3: 5.72449
  Sterimol/B4: 6.5327  Sterimol/L: 19.1856 
 
 Surface and Volume Properties
  Accessible surface: 690.231  Positive charged surface: 507.261  Negative charged surface: 177.816  Volume: 381.5
  Hydrophobic surface: 489.481  Hydrophilic surface: 200.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00460598
AURORAFEINCHEMIE-ZINC04000361