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MMsINC code: MMs00845229

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6951 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.03321	SlogP: 2.8138	Reactive groups: 0

Topological Properties
Globularity: 0.0589781	Sterimol/B1: 2.40659	Sterimol/B2: 4.18545	Sterimol/B3: 4.69274
Sterimol/B4: 5.12627	Sterimol/L: 18.4512

Surface and Volume Properties
Accessible surface: 568.43	Positive charged surface: 342.604	Negative charged surface: 225.826	Volume: 287.375
Hydrophobic surface: 393.733	Hydrophilic surface: 174.697

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

MMs00845230
CHEMDIV-ZINC00240449