MMsINC Database Search


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MMsINC code: MMs01790849

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O1c2c(cc(O)c(c2)-c2ccccc2)C(=CC1=O)CNc1ccccc1C(OC)=O

InChI:

InChI=1/C24H19NO5/c1-29-24(28)17-9-5-6-10-20(17)25-14-16-11-23(27)30-22-13-18(21(26)12-19(16)22)15-7-3-2-4-8-15/h2-13,25-26H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.623 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -6.81755	SlogP: 4.2603	Reactive groups: 0

Topological Properties
Globularity: 0.163047	Sterimol/B1: 2.44439	Sterimol/B2: 3.0104	Sterimol/B3: 6.7292
Sterimol/B4: 9.43701	Sterimol/L: 17.5634

Surface and Volume Properties
Accessible surface: 673.937	Positive charged surface: 408.773	Negative charged surface: 260.234	Volume: 374.625
Hydrophobic surface: 530.893	Hydrophilic surface: 143.044

Pharmacophoric Properties
Hydrogen bond donors: 2	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.