MMsINC Database Search


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MMsINC code: MMs02344663

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2ccc(cc2)C(OC)=O)cc1)C

InChI:

InChI=1/C17H16N2O5/c1-23-15(20)11-3-7-13(8-4-11)18-17(22)19-14-9-5-12(6-10-14)16(21)24-2/h3-10H,1-2H3,(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8568 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.01551	SlogP: 2.9038	Reactive groups: 0

Topological Properties
Globularity: 0.0170599	Sterimol/B1: 2.46263	Sterimol/B2: 3.21788	Sterimol/B3: 3.36739
Sterimol/B4: 6.05346	Sterimol/L: 20.3567

Surface and Volume Properties
Accessible surface: 591.798	Positive charged surface: 403.197	Negative charged surface: 188.601	Volume: 300.5
Hydrophobic surface: 450.777	Hydrophilic surface: 141.021

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.