MMsINC Database Search


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MMsINC code: MMs02690560

Type: Ionized
Formula: C₁₇H₁₆NO₄-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0371 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.86373	SlogP: 2.25592	Reactive groups: 0

Topological Properties
Globularity: 0.0399683	Sterimol/B1: 2.37466	Sterimol/B2: 3.02782	Sterimol/B3: 3.93202
Sterimol/B4: 6.64191	Sterimol/L: 19.0004

Surface and Volume Properties
Accessible surface: 570.674	Positive charged surface: 321.015	Negative charged surface: 249.659	Volume: 287.25
Hydrophobic surface: 430.112	Hydrophilic surface: 140.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02690559
PUBCHEM-ZINC00482174