MMsINC Database Search


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MMsINC code: MMs00800469

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)CC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6222 kcal/mol

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

Topological Properties
Globularity: 0.0247225	Sterimol/B1: 2.78995	Sterimol/B2: 3.13701	Sterimol/B3: 3.60468
Sterimol/B4: 5.50345	Sterimol/L: 17.6648

Surface and Volume Properties
Accessible surface: 530.837	Positive charged surface: 300.547	Negative charged surface: 230.29	Volume: 269.875
Hydrophobic surface: 395.678	Hydrophilic surface: 135.159

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:

MMs00800468
CHEMBRIDGE-ZINC04843045