MMsINC Database Search


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MMsINC code: MMs02699905

Type: Ionized
Formula: C₁₇H₁₅N₂O₄-

SMILES:

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

InChI:

InChI=1/C17H16N2O4/c1-11(20)18-14-8-4-13(5-9-14)17(23)19-15-6-2-12(3-7-15)10-16(21)22/h2-9H,10H2,1H3,(H,18,20)(H,19,23)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4062 kcal/mol

Physical Properties
Molecular Weight: 311.317 g/mol	logS: -3.85564	SlogP: 1.18967	Reactive groups: 0

Topological Properties
Globularity: 0.0184578	Sterimol/B1: 2.98599	Sterimol/B2: 3.20151	Sterimol/B3: 3.73391
Sterimol/B4: 5.20633	Sterimol/L: 18.8203

Surface and Volume Properties
Accessible surface: 566.307	Positive charged surface: 293.824	Negative charged surface: 272.483	Volume: 291.75
Hydrophobic surface: 389.207	Hydrophilic surface: 177.1

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02699904
PUBCHEM-ZINC00527836