MMsINC Database Search


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MMsINC code: MMs00630077

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2c(ccc(OCc3ccccc3)c2/C(=N\O)/C)C(=CC1=O)C

InChI:

InChI=1/C19H17NO4/c1-12-10-17(21)24-19-15(12)8-9-16(18(19)13(2)20-22)23-11-14-6-4-3-5-7-14/h3-10,22H,11H2,1-2H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.635 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.04717	SlogP: 4.0525	Reactive groups: 0

Topological Properties
Globularity: 0.0751569	Sterimol/B1: 2.04936	Sterimol/B2: 3.60216	Sterimol/B3: 3.63274
Sterimol/B4: 8.02646	Sterimol/L: 16.3596

Surface and Volume Properties
Accessible surface: 589.195	Positive charged surface: 332.909	Negative charged surface: 256.287	Volume: 308.625
Hydrophobic surface: 455.555	Hydrophilic surface: 133.64

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