MMsINC Database Search


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MMsINC code: MMs00002918

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H17NO4/c19-16(20)15(11-13-7-3-1-4-8-13)18-17(21)22-12-14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H,18,21)(H,19,20)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.1671 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.69349	SlogP: 1.54037	Reactive groups: 0

Topological Properties
Globularity: 0.104315	Sterimol/B1: 2.52325	Sterimol/B2: 3.30847	Sterimol/B3: 3.8984
Sterimol/B4: 8.80539	Sterimol/L: 14.6173

Surface and Volume Properties
Accessible surface: 551.542	Positive charged surface: 306.044	Negative charged surface: 245.498	Volume: 288.375
Hydrophobic surface: 420.834	Hydrophilic surface: 130.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00002917
ACROSORGANICS-ZINC00038519