MMsINC Database Search


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MMsINC code: MMs00329781

Type: Ionized
Formula: C₁₈H₁₆NO₅-

SMILES:

O(c1ccccc1OC)c1ccc(N2CC(CC2=O)C(=O)[O-])cc1

InChI:

InChI=1/C18H17NO5/c1-23-15-4-2-3-5-16(15)24-14-8-6-13(7-9-14)19-11-12(18(21)22)10-17(19)20/h2-9,12H,10-11H2,1H3,(H,21,22)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4503 kcal/mol

Physical Properties
Molecular Weight: 326.328 g/mol	logS: -3.3576	SlogP: 1.5903	Reactive groups: 0

Topological Properties
Globularity: 0.0835406	Sterimol/B1: 2.31091	Sterimol/B2: 3.34045	Sterimol/B3: 4.70847
Sterimol/B4: 6.97778	Sterimol/L: 16.9068

Surface and Volume Properties
Accessible surface: 568.972	Positive charged surface: 344.074	Negative charged surface: 224.898	Volume: 300.5
Hydrophobic surface: 439.633	Hydrophilic surface: 129.339

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00329780
ASINEX-ZINC04385071