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MMsINC code: MMs03381573

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

Oc1ccc(cc1)C(N1Cc2c(cccc2)C1=O)CC(=O)[O-]

InChI:

InChI=1/C17H15NO4/c19-13-7-5-11(6-8-13)15(9-16(20)21)18-10-12-3-1-2-4-14(12)17(18)22/h1-8,15,19H,9-10H2,(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4168 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -3.09158	SlogP: 1.5912	Reactive groups: 0

Topological Properties
Globularity: 0.209905	Sterimol/B1: 3.00927	Sterimol/B2: 3.28528	Sterimol/B3: 5.20602
Sterimol/B4: 7.09413	Sterimol/L: 13.5014

Surface and Volume Properties
Accessible surface: 506.447	Positive charged surface: 255.764	Negative charged surface: 250.683	Volume: 275.625
Hydrophobic surface: 340.625	Hydrophilic surface: 165.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03381572
PUBCHEM-ZINC05770621