MMsINC Database Search


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MMsINC code: MMs02053590

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O1c2c(cc(O)cc2)/C(=N\c2ccc(cc2)C(OC)=O)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C24H19NO5/c1-28-19-10-5-15(6-11-19)23-14-21(20-13-18(26)9-12-22(20)30-23)25-17-7-3-16(4-8-17)24(27)29-2/h3-14,26H,1-2H3/b25-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.856 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -6.53728	SlogP: 4.7417	Reactive groups: 0

Topological Properties
Globularity: 0.0267903	Sterimol/B1: 2.45132	Sterimol/B2: 2.80301	Sterimol/B3: 3.24354
Sterimol/B4: 11.3956	Sterimol/L: 17.0832

Surface and Volume Properties
Accessible surface: 693.681	Positive charged surface: 452.969	Negative charged surface: 240.712	Volume: 374.625
Hydrophobic surface: 578.757	Hydrophilic surface: 114.924

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.