MMsINC Database Search


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MMsINC code: MMs00122169

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

O1c2c(C=C(C(=O)NCc3occc3)C1=O)c1c(cc2)cccc1

InChI:

InChI=1/C19H13NO4/c21-18(20-11-13-5-3-9-23-13)16-10-15-14-6-2-1-4-12(14)7-8-17(15)24-19(16)22/h1-10H,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0384 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -6.35051	SlogP: 3.318	Reactive groups: 0

Topological Properties
Globularity: 0.0187879	Sterimol/B1: 3.12216	Sterimol/B2: 3.26493	Sterimol/B3: 3.47254
Sterimol/B4: 6.1297	Sterimol/L: 17.693

Surface and Volume Properties
Accessible surface: 557.786	Positive charged surface: 271.234	Negative charged surface: 275.48	Volume: 291
Hydrophobic surface: 444.24	Hydrophilic surface: 113.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.