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AURORAFEINCHEMIE-ZINC04084948

MMsINC code: MMs00467945

Type: Ionized
Formula: C₂₁H₂₀N₃O₆-

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)NC(C(=O)[O-])CO)C(=O)N(c2c1cccc2)C

InChI:

InChI=1/C21H21N3O6/c1-23-16-10-6-5-9-14(16)19(27)24(21(23)30)17(11-13-7-3-2-4-8-13)18(26)22-15(12-25)20(28)29/h2-10,15,17,25H,11-12H2,1H3,(H,22,26)(H,28,29)/p-1/t15-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6922 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.406 g/mol	logS: -3.78161	SlogP: -0.46313	Reactive groups: 0

Topological Properties
Globularity: 0.23448	Sterimol/B1: 2.32787	Sterimol/B2: 3.74689	Sterimol/B3: 7.24834
Sterimol/B4: 7.62202	Sterimol/L: 15.3833

Surface and Volume Properties
Accessible surface: 642.006	Positive charged surface: 378.259	Negative charged surface: 263.748	Volume: 372.375
Hydrophobic surface: 452.9	Hydrophilic surface: 189.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00467944
AURORAFEINCHEMIE-ZINC04084948