MMsINC Database Search


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MMsINC code: MMs01615403

Type: Neutral
Formula: C₁₈H₁₃NO₅

SMILES:

O1C(=N\C(=C\c2ccccc2OCC(O)=O)\C1=O)c1ccccc1

InChI:

InChI=1/C18H13NO5/c20-16(21)11-23-15-9-5-4-8-13(15)10-14-18(22)24-17(19-14)12-6-2-1-3-7-12/h1-10H,11H2,(H,20,21)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2385 kcal/mol

Physical Properties
Molecular Weight: 323.304 g/mol	logS: -5.10323	SlogP: 2.4945	Reactive groups: 0

Topological Properties
Globularity: 0.00702678	Sterimol/B1: 2.32811	Sterimol/B2: 2.8414	Sterimol/B3: 4.80084
Sterimol/B4: 6.175	Sterimol/L: 17.8331

Surface and Volume Properties
Accessible surface: 560.64	Positive charged surface: 299.364	Negative charged surface: 261.276	Volume: 292.25
Hydrophobic surface: 375.458	Hydrophilic surface: 185.182

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01615404
ENAMINE-ZINC05447316