MMsINC Database Search


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MMsINC code: MMs00464433

Type: Neutral
Formula: C₁₉H₂₀N₂O₅

SMILES:

O1CCOc2c1cc(NC(=O)NC(Cc1ccccc1)C(OC)=O)cc2

InChI:

InChI=1/C19H20N2O5/c1-24-18(22)15(11-13-5-3-2-4-6-13)21-19(23)20-14-7-8-16-17(12-14)26-10-9-25-16/h2-8,12,15H,9-11H2,1H3,(H2,20,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1024 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -3.91533	SlogP: 2.36357	Reactive groups: 0

Topological Properties
Globularity: 0.0634732	Sterimol/B1: 2.0895	Sterimol/B2: 3.62181	Sterimol/B3: 3.76113
Sterimol/B4: 10.8578	Sterimol/L: 16.0443

Surface and Volume Properties
Accessible surface: 631.986	Positive charged surface: 436.089	Negative charged surface: 195.897	Volume: 330.875
Hydrophobic surface: 535.869	Hydrophilic surface: 96.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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.