MMsINC Database Search


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MMsINC code: MMs01986386

Type: Neutral
Formula: C₁₉H₁₃NO₄

SMILES:

O1c2c(cc(O)cc2)/C(/C=C1c1ccccc1)=C(\C#N)/C(OC)=O

InChI:

InChI=1/C19H13NO4/c1-23-19(22)16(11-20)14-10-18(12-5-3-2-4-6-12)24-17-8-7-13(21)9-15(14)17/h2-10,21H,1H3/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.706 kcal/mol

Physical Properties
Molecular Weight: 319.316 g/mol	logS: -5.16573	SlogP: 3.27588	Reactive groups: 0

Topological Properties
Globularity: 0.0233376	Sterimol/B1: 2.51732	Sterimol/B2: 3.99115	Sterimol/B3: 4.63198
Sterimol/B4: 7.17479	Sterimol/L: 15.1437

Surface and Volume Properties
Accessible surface: 537.822	Positive charged surface: 299.83	Negative charged surface: 237.992	Volume: 294
Hydrophobic surface: 387.614	Hydrophilic surface: 150.208

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