MMsINC Database Search


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MMsINC code: MMs00168801

Type: Neutral
Formula: C₁₉H₁₈N₂O₅

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCc3ccccc3)=C2O)cc1OC

InChI:

InChI=1/C19H18N2O5/c1-25-14-8-12-13(9-15(14)26-2)21-19(24)16(17(12)22)18(23)20-10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,20,23)(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.651 kcal/mol

Physical Properties
Molecular Weight: 354.362 g/mol	logS: -3.94009	SlogP: 2.5078	Reactive groups: 0

Topological Properties
Globularity: 0.0731361	Sterimol/B1: 2.31135	Sterimol/B2: 4.18494	Sterimol/B3: 4.33349
Sterimol/B4: 8.6652	Sterimol/L: 17.4966

Surface and Volume Properties
Accessible surface: 616.812	Positive charged surface: 411.646	Negative charged surface: 205.167	Volume: 325.875
Hydrophobic surface: 456.739	Hydrophilic surface: 160.073

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: no related molecules available.