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MMsINC code: MMs02174081

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(CCC)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C17H17NO4/c1-2-11-22-13-9-7-12(8-10-13)18-16(19)14-5-3-4-6-15(14)17(20)21/h3-10H,2,11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.148 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.90363	SlogP: 3.4259	Reactive groups: 0

Topological Properties
Globularity: 0.0545472	Sterimol/B1: 2.38704	Sterimol/B2: 4.4816	Sterimol/B3: 4.58221
Sterimol/B4: 5.15022	Sterimol/L: 18.494

Surface and Volume Properties
Accessible surface: 562.506	Positive charged surface: 346.648	Negative charged surface: 215.858	Volume: 285.25
Hydrophobic surface: 422.044	Hydrophilic surface: 140.462

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

MMs02174082
MAYBRIDGE-ZINC04390442