MMsINC Database Search


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MMsINC code: MMs00218258

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2cc(ccc2OC1)C(C(C#N)C(OCC)=O)c1ccccc1OC

InChI:

InChI=1/C20H19NO5/c1-3-24-20(22)15(11-21)19(14-6-4-5-7-16(14)23-2)13-8-9-17-18(10-13)26-12-25-17/h4-10,15,19H,3,12H2,1-2H3/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8144 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.93708	SlogP: 3.25868	Reactive groups: 0

Topological Properties
Globularity: 0.243626	Sterimol/B1: 2.89721	Sterimol/B2: 4.43666	Sterimol/B3: 5.02276
Sterimol/B4: 10.0257	Sterimol/L: 14.2728

Surface and Volume Properties
Accessible surface: 614.026	Positive charged surface: 411.639	Negative charged surface: 202.386	Volume: 331.125
Hydrophobic surface: 455.494	Hydrophilic surface: 158.532

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

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.