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MMsINC code: MMs00803861

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccc(cc1)CC(O)=O

InChI:

InChI=1/C18H15NO5/c20-16(21)9-11-5-7-13(8-6-11)19-17(22)15-10-12-3-1-2-4-14(12)18(23)24-15/h1-8,15H,9-10H2,(H,19,22)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1596 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.97778	SlogP: 2.03384	Reactive groups: 0

Topological Properties
Globularity: 0.0184808	Sterimol/B1: 2.55199	Sterimol/B2: 2.84793	Sterimol/B3: 3.3417
Sterimol/B4: 6.35461	Sterimol/L: 19.2185

Surface and Volume Properties
Accessible surface: 561.023	Positive charged surface: 318.799	Negative charged surface: 242.224	Volume: 293.625
Hydrophobic surface: 369.166	Hydrophilic surface: 191.857

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00803862
CHEMBRIDGE-ZINC04857077