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AURORAFEINCHEMIE-ZINC04000327

 MMsINC code: MMs00460575
Type: Neutral
Formula: C20H27N3O6
SMILES:   O(C)c1cc(OC)cc2n(C)c(cc12)C(=O)NC(C(C)C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C20H27N3O6/c1-10(2)17(19(25)21-11(3)20(26)27)22-18(24)15-9-13-14(23(15)4)7-12(28-5)8-16(13)29-6/h7-11,17H,1-6H3,(H,21,25)(H,22,24)(H,26,27)/t11-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5231 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: 0.0686881  Sterimol/B1: 2.26737  Sterimol/B2: 3.43054  Sterimol/B3: 5.44835
  Sterimol/B4: 8.59981  Sterimol/L: 20.5945 
 
 Surface and Volume Properties
  Accessible surface: 687.104  Positive charged surface: 487.871  Negative charged surface: 193.25  Volume: 382.375
  Hydrophobic surface: 473.603  Hydrophilic surface: 213.501
 
 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


MMs00460576
AURORAFEINCHEMIE-ZINC04000327