MMsINC Database Search


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MMsINC code: MMs00083574

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2cc(ccc2OC1)C(Cc1ccccc1)C(C#N)C(OCC)=O

InChI:

InChI=1/C20H19NO4/c1-2-23-20(22)17(12-21)16(10-14-6-4-3-5-7-14)15-8-9-18-19(11-15)25-13-24-18/h3-9,11,16-17H,2,10,13H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1322 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.26162	SlogP: 3.44445	Reactive groups: 0

Topological Properties
Globularity: 0.0998144	Sterimol/B1: 3.4699	Sterimol/B2: 3.98475	Sterimol/B3: 4.50556
Sterimol/B4: 7.22281	Sterimol/L: 16.176

Surface and Volume Properties
Accessible surface: 585.678	Positive charged surface: 371.641	Negative charged surface: 214.037	Volume: 325.875
Hydrophobic surface: 425.925	Hydrophilic surface: 159.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.