MMsINC Database Search


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MMsINC code: MMs02444373

Type: Neutral
Formula: C₁₆H₁₁NO₃

SMILES:

O=C1c2c(NC(=C1C(O)=O)c1ccccc1)cccc2

InChI:

InChI=1/C16H11NO3/c18-15-11-8-4-5-9-12(11)17-14(13(15)16(19)20)10-6-2-1-3-7-10/h1-9H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7182 kcal/mol

Physical Properties
Molecular Weight: 265.268 g/mol	logS: -3.97979	SlogP: 2.7907	Reactive groups: 1

Topological Properties
Globularity: 0.067947	Sterimol/B1: 3.31298	Sterimol/B2: 3.34725	Sterimol/B3: 3.60419
Sterimol/B4: 6.63413	Sterimol/L: 14.1734

Surface and Volume Properties
Accessible surface: 464.092	Positive charged surface: 267.187	Negative charged surface: 196.904	Volume: 243.625
Hydrophobic surface: 341.786	Hydrophilic surface: 122.306

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

MMs02444374
NCID-ZINC05125261