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PUBCHEM-ZINC02127041

MMsINC code: MMs02874025

Type: Ionized
Formula: C₁₈H₁₇N₂O₆-

SMILES:

o1cccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C18H18N2O6/c1-25-13-6-4-12(5-7-13)11-14(17(23)19-9-8-16(21)22)20-18(24)15-3-2-10-26-15/h2-7,10-11H,8-9H2,1H3,(H,19,23)(H,20,24)(H,21,22)/p-1/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.014 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.342 g/mol	logS: -3.98301	SlogP: 0.3153	Reactive groups: 0

Topological Properties
Globularity: 0.0797216	Sterimol/B1: 2.92603	Sterimol/B2: 3.28343	Sterimol/B3: 4.58555
Sterimol/B4: 8.58878	Sterimol/L: 18.1818

Surface and Volume Properties
Accessible surface: 627.586	Positive charged surface: 363.229	Negative charged surface: 264.356	Volume: 325.875
Hydrophobic surface: 442.664	Hydrophilic surface: 184.922

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:

MMs02874024
PUBCHEM-ZINC02127041