MMsINC Database Search


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MMsINC code: MMs00382259

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)\C=C/C(=O)[O-])cc1

InChI:

InChI=1/C17H15NO4/c19-16(10-11-17(20)21)18-14-6-8-15(9-7-14)22-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,18,19)(H,20,21)/p-1/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7596 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.16736	SlogP: 1.7766	Reactive groups: 0

Topological Properties
Globularity: 0.0330545	Sterimol/B1: 3.64134	Sterimol/B2: 3.64418	Sterimol/B3: 3.93482
Sterimol/B4: 4.62398	Sterimol/L: 18.6419

Surface and Volume Properties
Accessible surface: 550.256	Positive charged surface: 283.205	Negative charged surface: 267.051	Volume: 280.125
Hydrophobic surface: 409.64	Hydrophilic surface: 140.616

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:

MMs00382258
ASINEX-ZINC04851869