MMsINC Database Search


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MMsINC code: MMs00581252

Type: Neutral
Formula: C₂₁H₁₃NO₄

SMILES:

O=C(C(=O)c1ccc(nc1)C(=O)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H13NO4/c23-18(14-7-3-1-4-8-14)20(25)16-11-12-17(22-13-16)21(26)19(24)15-9-5-2-6-10-15/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.696 kcal/mol

Physical Properties
Molecular Weight: 343.338 g/mol	logS: -5.08798	SlogP: 3.2128	Reactive groups: 1

Topological Properties
Globularity: 0.0429462	Sterimol/B1: 2.94529	Sterimol/B2: 3.02941	Sterimol/B3: 5.59906
Sterimol/B4: 6.45789	Sterimol/L: 18.502

Surface and Volume Properties
Accessible surface: 594.368	Positive charged surface: 297.04	Negative charged surface: 297.328	Volume: 316.75
Hydrophobic surface: 461.214	Hydrophilic surface: 133.154

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.