MMsINC Database Search


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MMsINC code: MMs00904846

Type: Ionized
Formula: C₁₇H₁₃N₂O₅-

SMILES:

O=C(C(=O)Nc1ccc(cc1)C(=O)[O-])c1ccccc1NC(=O)C

InChI:

InChI=1/C17H14N2O5/c1-10(20)18-14-5-3-2-4-13(14)15(21)16(22)19-12-8-6-11(7-9-12)17(23)24/h2-9H,1H3,(H,18,20)(H,19,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8559 kcal/mol

Physical Properties
Molecular Weight: 325.3 g/mol	logS: -4.12552	SlogP: 0.8299	Reactive groups: 0

Topological Properties
Globularity: 0.0331812	Sterimol/B1: 2.00884	Sterimol/B2: 3.20563	Sterimol/B3: 3.30093
Sterimol/B4: 8.45169	Sterimol/L: 17.2427

Surface and Volume Properties
Accessible surface: 564.125	Positive charged surface: 271.68	Negative charged surface: 292.444	Volume: 292
Hydrophobic surface: 366.083	Hydrophilic surface: 198.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00904845
CHEMDIV-ZINC03028849