MMsINC Database Search


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MMsINC code: MMs00626670

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)CC)c1cc(ccc1)C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H15NO5/c1-2-15(19)23-12-7-5-6-11(10-12)16(20)18-14-9-4-3-8-13(14)17(21)22/h3-10H,2H2,1H3,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3346 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.87956	SlogP: 2.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0186773	Sterimol/B1: 2.12588	Sterimol/B2: 3.57246	Sterimol/B3: 4.05785
Sterimol/B4: 6.2489	Sterimol/L: 17.3491

Surface and Volume Properties
Accessible surface: 558.861	Positive charged surface: 324.934	Negative charged surface: 233.927	Volume: 283.875
Hydrophobic surface: 389.642	Hydrophilic surface: 169.219

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00626671
CHEMBRIDGE-ZINC00470533