MMsINC Database Search


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MMsINC code: MMs01386357

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

o1cccc1C(=O)Nc1cc(ccc1C)C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C23H18N2O5/c1-14-8-9-15(11-19(14)25-22(27)21-7-4-10-29-21)23(28)30-13-20(26)17-12-24-18-6-3-2-5-16(17)18/h2-12,24H,13H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0469 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -6.03779	SlogP: 4.36132	Reactive groups: 0

Topological Properties
Globularity: 0.00424968	Sterimol/B1: 2.37171	Sterimol/B2: 2.51196	Sterimol/B3: 2.57259
Sterimol/B4: 8.39265	Sterimol/L: 22.549

Surface and Volume Properties
Accessible surface: 692.301	Positive charged surface: 363.534	Negative charged surface: 323.496	Volume: 372
Hydrophobic surface: 533.57	Hydrophilic surface: 158.731

Pharmacophoric Properties
Hydrogen bond donors: 2	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.