MMsINC Database Search


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MMsINC code: MMs00079137

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O=C(c1ccc(NC(=O)CCC(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C17H15NO4/c19-15(10-11-16(20)21)18-14-8-6-13(7-9-14)17(22)12-4-2-1-3-5-12/h1-9H,10-11H2,(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)=58.0135 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -3.67991	SlogP: 1.3862	Reactive groups: 0

Topological Properties
Globularity: 0.0280893	Sterimol/B1: 2.61573	Sterimol/B2: 2.79183	Sterimol/B3: 3.28468
Sterimol/B4: 5.60473	Sterimol/L: 19.0997

Surface and Volume Properties
Accessible surface: 550.976	Positive charged surface: 290.304	Negative charged surface: 260.673	Volume: 280.5
Hydrophobic surface: 373.176	Hydrophilic surface: 177.8

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

MMs00079136
ASINEX-ZINC00125169