MMsINC Database Search


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MMsINC code: MMs01724841

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)C)c1ccccc1C(Oc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5664 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.06191	SlogP: 2.7895	Reactive groups: 0

Topological Properties
Globularity: 0.0573116	Sterimol/B1: 3.03446	Sterimol/B2: 4.33991	Sterimol/B3: 5.27919
Sterimol/B4: 5.3477	Sterimol/L: 17.1118

Surface and Volume Properties
Accessible surface: 573.228	Positive charged surface: 329.182	Negative charged surface: 244.046	Volume: 289.125
Hydrophobic surface: 467.247	Hydrophilic surface: 105.981

Pharmacophoric Properties
Hydrogen bond donors: 1	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.