MMsINC Database Search


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MMsINC code: MMs01275508

Type: Neutral
Formula: C₂₁H₁₈N₂O₅

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O)cccc2

InChI:

InChI=1/C21H18N2O5/c1-27-18-11-15-5-3-2-4-14(15)10-17(18)21(26)28-12-19(24)23-16-8-6-13(7-9-16)20(22)25/h2-11H,12H2,1H3,(H2,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.652 kcal/mol

Physical Properties
Molecular Weight: 378.384 g/mol	logS: -5.94342	SlogP: 2.7428	Reactive groups: 0

Topological Properties
Globularity: 0.0110719	Sterimol/B1: 2.35189	Sterimol/B2: 2.56825	Sterimol/B3: 3.16569
Sterimol/B4: 9.33612	Sterimol/L: 19.4396

Surface and Volume Properties
Accessible surface: 667.805	Positive charged surface: 407.55	Negative charged surface: 247.776	Volume: 347.75
Hydrophobic surface: 479.619	Hydrophilic surface: 188.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.