MMsINC Database Search


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MMsINC code: MMs00085231

Type: Ionized
Formula: C₁₈H₁₈NO₆-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C18H19NO6/c1-23-14-8-13(9-15(24-2)16(14)25-3)17(20)19-10-11-4-6-12(7-5-11)18(21)22/h4-9H,10H2,1-3H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3467 kcal/mol

Physical Properties
Molecular Weight: 344.343 g/mol	logS: -3.6799	SlogP: 1.2723	Reactive groups: 0

Topological Properties
Globularity: 0.0553329	Sterimol/B1: 2.14894	Sterimol/B2: 3.16797	Sterimol/B3: 4.35474
Sterimol/B4: 8.27674	Sterimol/L: 16.7908

Surface and Volume Properties
Accessible surface: 616.414	Positive charged surface: 419.829	Negative charged surface: 196.585	Volume: 322.125
Hydrophobic surface: 459.726	Hydrophilic surface: 156.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00085230
ASINEX-ZINC00176897