MMsINC Database Search


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MMsINC code: MMs00604054

Type: Tautomer
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)\C=C/Nc1ccccc1O

InChI:

InChI=1/C18H19NO5/c1-22-16-10-12(11-17(23-2)18(16)24-3)14(20)8-9-19-13-6-4-5-7-15(13)21/h4-11,19,21H,1-3H3/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.11 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.34235	SlogP: 3.2265	Reactive groups: 1

Topological Properties
Globularity: 0.0165517	Sterimol/B1: 2.35076	Sterimol/B2: 2.37318	Sterimol/B3: 3.48889
Sterimol/B4: 9.50264	Sterimol/L: 18.2818

Surface and Volume Properties
Accessible surface: 598.091	Positive charged surface: 423.985	Negative charged surface: 174.105	Volume: 312.5
Hydrophobic surface: 505.469	Hydrophilic surface: 92.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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:

MMs00604053
CHEMBRIDGE-ZINC00301709