MMsINC Database Search


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MMsINC code: MMs02182703

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

O1C(=O)C(=NC1=C)Cc1cc(OC)c(OC(=O)C)cc1

InChI:

InChI=1/C14H13NO5/c1-8-15-11(14(17)19-8)6-10-4-5-12(20-9(2)16)13(7-10)18-3/h4-5,7H,1,6H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5217 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -3.74489	SlogP: 1.63197	Reactive groups: 1

Topological Properties
Globularity: 0.208726	Sterimol/B1: 2.097	Sterimol/B2: 2.3098	Sterimol/B3: 6.02033
Sterimol/B4: 7.35029	Sterimol/L: 14.1849

Surface and Volume Properties
Accessible surface: 523.804	Positive charged surface: 326.8	Negative charged surface: 197.004	Volume: 252.25
Hydrophobic surface: 345.511	Hydrophilic surface: 178.293

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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Ions/Tautomers related molecules

MMs02182704
MDPI-ZINC03850295