MMsINC Database Search


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MMsINC code: MMs00604053

Type: Neutral
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)=129.672 kcal/mol

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

Topological Properties
Globularity: 0.012336	Sterimol/B1: 2.10446	Sterimol/B2: 2.57771	Sterimol/B3: 3.08904
Sterimol/B4: 9.3282	Sterimol/L: 18.3384

Surface and Volume Properties
Accessible surface: 613.941	Positive charged surface: 429.188	Negative charged surface: 184.753	Volume: 312.125
Hydrophobic surface: 498.299	Hydrophilic surface: 115.642

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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Ions/Tautomers related molecules

MMs00604054
CHEMBRIDGE-ZINC00301709