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AURORAFEINCHEMIE-ZINC04000313

MMsINC code: MMs00460562

Type: Ionized
Formula: C₂₁H₂₁N₂O₆-

SMILES:

O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(=O)[O-])c1ccccc1

InChI:

InChI=1/C21H22N2O6/c1-23-14(20(24)22-16(21(25)26)12-8-6-5-7-9-12)10-13-11-15(27-2)18(28-3)19(29-4)17(13)23/h5-11,16H,1-4H3,(H,22,24)(H,25,26)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9767 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.407 g/mol	logS: -4.04317	SlogP: 1.8798	Reactive groups: 0

Topological Properties
Globularity: 0.101843	Sterimol/B1: 2.78178	Sterimol/B2: 3.8922	Sterimol/B3: 5.64116
Sterimol/B4: 8.18865	Sterimol/L: 16.8704

Surface and Volume Properties
Accessible surface: 664.056	Positive charged surface: 450.14	Negative charged surface: 208.517	Volume: 368.125
Hydrophobic surface: 537.697	Hydrophilic surface: 126.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00460561
AURORAFEINCHEMIE-ZINC04000313