MMsINC Database Search


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MMsINC code: MMs01353286

Type: Neutral
Formula: C₂₃H₁₉NO₅

SMILES:

O(c1ccccc1C(OCC(=O)Nc1ccc(cc1)C(=O)C)=O)c1ccccc1

InChI:

InChI=1/C23H19NO5/c1-16(25)17-11-13-18(14-12-17)24-22(26)15-28-23(27)20-9-5-6-10-21(20)29-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.509 kcal/mol

Physical Properties
Molecular Weight: 389.407 g/mol	logS: -5.85802	SlogP: 4.477	Reactive groups: 0

Topological Properties
Globularity: 0.018489	Sterimol/B1: 3.26172	Sterimol/B2: 3.86016	Sterimol/B3: 3.87624
Sterimol/B4: 5.92545	Sterimol/L: 22.8915

Surface and Volume Properties
Accessible surface: 685.858	Positive charged surface: 394.195	Negative charged surface: 291.663	Volume: 368.125
Hydrophobic surface: 563.263	Hydrophilic surface: 122.595

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.