MMsINC Database Search


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MMsINC code: MMs01513883

Type: Neutral
Formula: C₂₄H₁₇NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C24H17NO4/c26-22(20-14-25-21-13-7-6-10-17(20)21)15-29-24(28)19-12-5-4-11-18(19)23(27)16-8-2-1-3-9-16/h1-14,25H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.214 kcal/mol

Physical Properties
Molecular Weight: 383.403 g/mol	logS: -6.22857	SlogP: 4.4386	Reactive groups: 0

Topological Properties
Globularity: 0.0544855	Sterimol/B1: 2.66213	Sterimol/B2: 2.95308	Sterimol/B3: 5.59815
Sterimol/B4: 9.68657	Sterimol/L: 17.4214

Surface and Volume Properties
Accessible surface: 658.379	Positive charged surface: 342.983	Negative charged surface: 309.816	Volume: 360.75
Hydrophobic surface: 530.897	Hydrophilic surface: 127.482

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.