MMsINC Database Search


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MMsINC code: MMs01424365

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C17H16N2O5/c1-23-15(20)12-4-2-11(3-5-12)10-24-16(21)13-6-8-14(9-7-13)19-17(18)22/h2-9H,10H2,1H3,(H3,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6899 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -4.06554	SlogP: 2.5872	Reactive groups: 0

Topological Properties
Globularity: 0.0323488	Sterimol/B1: 2.36452	Sterimol/B2: 3.14927	Sterimol/B3: 4.32028
Sterimol/B4: 6.77432	Sterimol/L: 20.2882

Surface and Volume Properties
Accessible surface: 599.962	Positive charged surface: 387.595	Negative charged surface: 212.367	Volume: 299.625
Hydrophobic surface: 391.122	Hydrophilic surface: 208.84

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.