MMsINC Database Search


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MMsINC code: MMs02737667

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

O=C1N(C(=O)c2c1cc(cc2)C(O)=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C23H16N2O5/c1-13-2-7-16(8-3-13)24-20(26)14-4-9-17(10-5-14)25-21(27)18-11-6-15(23(29)30)12-19(18)22(25)28/h2-12H,1H3,(H,24,26)(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.18 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -6.1719	SlogP: 3.74612	Reactive groups: 0

Topological Properties
Globularity: 0.00560884	Sterimol/B1: 2.56589	Sterimol/B2: 2.87199	Sterimol/B3: 4.12997
Sterimol/B4: 4.48316	Sterimol/L: 23.0709

Surface and Volume Properties
Accessible surface: 657.637	Positive charged surface: 347.055	Negative charged surface: 310.582	Volume: 359
Hydrophobic surface: 453.223	Hydrophilic surface: 204.414

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02737668
PUBCHEM-ZINC00754889