MMsINC Database Search


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MMsINC code: MMs01580200

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1c2cc(NC(=O)C(OC(=O)c3ncccc3)C)c(OC)cc2c2c1cccc2

InChI:

InChI=1/C22H18N2O5/c1-13(28-22(26)16-8-5-6-10-23-16)21(25)24-17-12-19-15(11-20(17)27-2)14-7-3-4-9-18(14)29-19/h3-13H,1-2H3,(H,24,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.735 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -6.32742	SlogP: 4.1736	Reactive groups: 0

Topological Properties
Globularity: 0.0193458	Sterimol/B1: 2.54502	Sterimol/B2: 3.67719	Sterimol/B3: 3.9219
Sterimol/B4: 8.34731	Sterimol/L: 20.2198

Surface and Volume Properties
Accessible surface: 679.321	Positive charged surface: 424.982	Negative charged surface: 242.128	Volume: 359.625
Hydrophobic surface: 554.541	Hydrophilic surface: 124.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.