MMsINC Database Search


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MMsINC code: MMs00844457

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C16H15NO4/c1-11-5-2-3-8-14(11)21-10-15(18)17-13-7-4-6-12(9-13)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)=66.9369 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.82201	SlogP: 1.37602	Reactive groups: 0

Topological Properties
Globularity: 0.00501406	Sterimol/B1: 2.38361	Sterimol/B2: 2.38727	Sterimol/B3: 2.60211
Sterimol/B4: 6.69848	Sterimol/L: 17.1104

Surface and Volume Properties
Accessible surface: 537.457	Positive charged surface: 282.902	Negative charged surface: 254.555	Volume: 269.875
Hydrophobic surface: 398.343	Hydrophilic surface: 139.114

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:

MMs00844456
CHEMDIV-ZINC00225733