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MMsINC code: MMs02690559

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

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

InChI:

InChI=1/C17H17NO4/c1-12-2-6-14(7-3-12)22-15-8-4-13(5-9-15)18-16(19)10-11-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0755 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.60328	SlogP: 3.59062	Reactive groups: 0

Topological Properties
Globularity: 0.0403536	Sterimol/B1: 2.50644	Sterimol/B2: 2.68085	Sterimol/B3: 3.90767
Sterimol/B4: 6.21031	Sterimol/L: 19.3508

Surface and Volume Properties
Accessible surface: 559.612	Positive charged surface: 344.269	Negative charged surface: 215.343	Volume: 285.75
Hydrophobic surface: 418.546	Hydrophilic surface: 141.066

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

MMs02690560
PUBCHEM-ZINC00482174