MMsINC Database Search


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MMsINC code: MMs02666744

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1c2cc(ccc2OC1)C(NC(=O)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C19H21NO3/c1-12(2)14-4-6-15(7-5-14)19(21)20-13(3)16-8-9-17-18(10-16)23-11-22-17/h4-10,12-13H,11H2,1-3H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7284 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.08558	SlogP: 4.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0537318	Sterimol/B1: 2.44655	Sterimol/B2: 3.50036	Sterimol/B3: 4.76413
Sterimol/B4: 5.51555	Sterimol/L: 17.6731

Surface and Volume Properties
Accessible surface: 590.229	Positive charged surface: 372.762	Negative charged surface: 217.467	Volume: 311.25
Hydrophobic surface: 438.6	Hydrophilic surface: 151.629

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.