AURORAFEINCHEMIE-ZINC04000369

MMsINC code: MMs00460606

• Type: Ionized
• Formula: C₁₉H₂₄N₃O₇-
• SMILES: O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(=O)NC(C(=O)[O-])C)C
• InChI: InChI=1/C19H25N3O7/c1-9(17(23)21-10(2)19(25)26)20-18(24)12-7-11-8-13(27-4)15(28-5)16(29-6)14(11)22(12)3/h7-10H,1-6H3,(H,20,24)(H,21,23)(H,25,26)/p-1/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=84.4158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.415 g/mol
• logS: -3.10226
• SlogP: -0.0638
• Reactive groups: 0

Topological Properties

• Globularity: 0.0400346
• Sterimol/B1: 2.46239
• Sterimol/B2: 2.80146
• Sterimol/B3: 5.13849
• Sterimol/B4: 8.31113
• Sterimol/L: 20.0647

Surface and Volume Properties

• Accessible surface: 686.449
• Positive charged surface: 488.941
• Negative charged surface: 191.44
• Volume: 377.125
• Hydrophobic surface: 485.494
• Hydrophilic surface: 200.955

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 2
• 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