MMsINC Database Search


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MMsINC code: MMs00793929

Type: Ionized
Formula: C₁₈H₁₈NO₆-

SMILES:

O(C)c1ccccc1CC(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C18H19NO6/c1-23-14-7-5-4-6-11(14)8-17(20)19-13-10-16(25-3)15(24-2)9-12(13)18(21)22/h4-7,9-10H,8H2,1-3H3,(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)=71.4898 kcal/mol

Physical Properties
Molecular Weight: 344.343 g/mol	logS: -3.79733	SlogP: 1.25707	Reactive groups: 0

Topological Properties
Globularity: 0.110133	Sterimol/B1: 2.36894	Sterimol/B2: 3.07998	Sterimol/B3: 5.93226
Sterimol/B4: 8.09959	Sterimol/L: 16.5671

Surface and Volume Properties
Accessible surface: 594.107	Positive charged surface: 412.386	Negative charged surface: 181.721	Volume: 318.75
Hydrophobic surface: 481.333	Hydrophilic surface: 112.774

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

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Parent related molecule:

MMs00793928
CHEMBRIDGE-ZINC04825589