MMsINC Database Search


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MMsINC code: MMs00094141

Type: Tautomer
Formula: C₁₇H₁₄N₂O₄

SMILES:

O(C)c1ccc(cc1)C(O\N=C/1\c2c(N(C)C\1=O)cccc2)=O

InChI:

InChI=1/C17H14N2O4/c1-19-14-6-4-3-5-13(14)15(16(19)20)18-23-17(21)11-7-9-12(22-2)10-8-11/h3-10H,1-2H3/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.228 kcal/mol

Physical Properties
Molecular Weight: 310.309 g/mol	logS: -4.27634	SlogP: 2.2327	Reactive groups: 0

Topological Properties
Globularity: 0.00490903	Sterimol/B1: 2.37636	Sterimol/B2: 2.51278	Sterimol/B3: 4.24022
Sterimol/B4: 6.17634	Sterimol/L: 16.5696

Surface and Volume Properties
Accessible surface: 548.449	Positive charged surface: 333.456	Negative charged surface: 214.993	Volume: 286.25
Hydrophobic surface: 427.184	Hydrophilic surface: 121.265

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

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:

MMs00094140
ASINEX-ZINC00224848