MMsINC Database Search


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MMsINC code: MMs02199141

Type: Ionized
Formula: C₁₇H₁₆NO₄-

SMILES:

O(CC(=O)NC(CC(=O)[O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H17NO4/c19-16(12-22-14-9-5-2-6-10-14)18-15(11-17(20)21)13-7-3-1-4-8-13/h1-10,15H,11-12H2,(H,18,19)(H,20,21)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0677 kcal/mol

Physical Properties
Molecular Weight: 298.318 g/mol	logS: -3.51394	SlogP: 1.1584	Reactive groups: 0

Topological Properties
Globularity: 0.0813602	Sterimol/B1: 2.35021	Sterimol/B2: 3.53152	Sterimol/B3: 3.76391
Sterimol/B4: 7.2762	Sterimol/L: 15.947

Surface and Volume Properties
Accessible surface: 559.572	Positive charged surface: 296.852	Negative charged surface: 262.72	Volume: 286.625
Hydrophobic surface: 426.455	Hydrophilic surface: 133.117

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02199140
NANOSIN-ZINC01751739