MMsINC Database Search


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MMsINC code: MMs00096184

Type: Ionized
Formula: C₁₈H₁₈NO₆-

SMILES:

O(C)c1cc(C(=O)[O-])c(NC(=O)COc2cc(ccc2)C)cc1OC

InChI:

InChI=1/C18H19NO6/c1-11-5-4-6-12(7-11)25-10-17(20)19-14-9-16(24-3)15(23-2)8-13(14)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)=73.6528 kcal/mol

Physical Properties
Molecular Weight: 344.343 g/mol	logS: -4.23622	SlogP: 1.39322	Reactive groups: 0

Topological Properties
Globularity: 0.00633908	Sterimol/B1: 2.41205	Sterimol/B2: 2.52208	Sterimol/B3: 4.45621
Sterimol/B4: 7.05935	Sterimol/L: 19.5582

Surface and Volume Properties
Accessible surface: 616.632	Positive charged surface: 401.954	Negative charged surface: 214.679	Volume: 319.375
Hydrophobic surface: 478.902	Hydrophilic surface: 137.73

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:

MMs00096183
ASINEX-ZINC00237522