MMsINC Database Search


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MMsINC code: MMs01364182

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O(C(=O)c1ccc(cc1)C=O)CC(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H15NO4/c22-12-14-8-10-16(11-9-14)20(24)25-13-19(23)21-18-7-3-5-15-4-1-2-6-17(15)18/h1-12H,13H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.46 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -5.64703	SlogP: 3.4478	Reactive groups: 1

Topological Properties
Globularity: 0.011276	Sterimol/B1: 2.097	Sterimol/B2: 3.46105	Sterimol/B3: 3.62969
Sterimol/B4: 5.97518	Sterimol/L: 19.7046

Surface and Volume Properties
Accessible surface: 591.234	Positive charged surface: 321.513	Negative charged surface: 259.363	Volume: 312.125
Hydrophobic surface: 454.618	Hydrophilic surface: 136.616

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.