MMsINC Database Search


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MMsINC code: MMs01255058

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1c2cc(NC(=O)CCOc3ccccc3OCC)ccc2OC1

InChI:

InChI=1/C18H19NO5/c1-2-21-14-5-3-4-6-15(14)22-10-9-18(20)19-13-7-8-16-17(11-13)24-12-23-16/h3-8,11H,2,9-10,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0637 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.6463	SlogP: 3.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0130545	Sterimol/B1: 1.969	Sterimol/B2: 2.69512	Sterimol/B3: 2.90128
Sterimol/B4: 8.48638	Sterimol/L: 19.5105

Surface and Volume Properties
Accessible surface: 613.661	Positive charged surface: 416.162	Negative charged surface: 197.499	Volume: 308.875
Hydrophobic surface: 482.781	Hydrophilic surface: 130.88

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.