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AURORAFEINCHEMIE-ZINC04000219

MMsINC code: MMs00460487

Type: Ionized
Formula: C₂₁H₂₁N₂O₅-

SMILES:

O(C)c1c2c(n(C)c(c2)C(=O)NC(Cc2ccccc2)C(=O)[O-])c(OC)cc1

InChI:

InChI=1/C21H22N2O5/c1-23-16(12-14-17(27-2)9-10-18(28-3)19(14)23)20(24)22-15(21(25)26)11-13-7-5-4-6-8-13/h4-10,12,15H,11H2,1-3H3,(H,22,24)(H,25,26)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8992 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 381.408 g/mol	logS: -4.05426	SlogP: 1.64567	Reactive groups: 0

Topological Properties
Globularity: 0.161518	Sterimol/B1: 3.25795	Sterimol/B2: 4.05116	Sterimol/B3: 6.50745
Sterimol/B4: 8.60896	Sterimol/L: 14.8325

Surface and Volume Properties
Accessible surface: 648.169	Positive charged surface: 431.849	Negative charged surface: 210.636	Volume: 363.625
Hydrophobic surface: 535.307	Hydrophilic surface: 112.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00460486
AURORAFEINCHEMIE-ZINC04000219