MMsINC Database Search


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MMsINC code: MMs00094487

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C)c1ccccc1CC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO4/c1-21-14-9-5-2-6-11(14)10-15(18)17-13-8-4-3-7-12(13)16(19)20/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7255 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.69657	SlogP: 1.23987	Reactive groups: 0

Topological Properties
Globularity: 0.138843	Sterimol/B1: 2.17563	Sterimol/B2: 4.30696	Sterimol/B3: 5.04967
Sterimol/B4: 7.24424	Sterimol/L: 15.0827

Surface and Volume Properties
Accessible surface: 519.897	Positive charged surface: 301.699	Negative charged surface: 218.198	Volume: 267.5
Hydrophobic surface: 414.956	Hydrophilic surface: 104.941

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:

MMs00094486
ASINEX-ZINC00226992