MMsINC Database Search


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MMsINC code: MMs01322176

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O1CCOc2c1cc(NC(=O)CCOc1ccc(OC)cc1)cc2

InChI:

InChI=1/C18H19NO5/c1-21-14-3-5-15(6-4-14)22-9-8-18(20)19-13-2-7-16-17(12-13)24-11-10-23-16/h2-7,12H,8-11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.691 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.61359	SlogP: 2.874	Reactive groups: 0

Topological Properties
Globularity: 0.0179637	Sterimol/B1: 1.969	Sterimol/B2: 3.19091	Sterimol/B3: 3.41533
Sterimol/B4: 6.62888	Sterimol/L: 20.1983

Surface and Volume Properties
Accessible surface: 605.28	Positive charged surface: 435.738	Negative charged surface: 169.542	Volume: 308.125
Hydrophobic surface: 525.175	Hydrophilic surface: 80.105

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.