MMsINC Database Search


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MMsINC code: MMs00816284

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)\C=C/c1ccccc1

InChI:

InChI=1/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)12-13-20-19(21)11-9-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,21)/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.984 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.96696	SlogP: 3.07587	Reactive groups: 0

Topological Properties
Globularity: 0.105307	Sterimol/B1: 2.26128	Sterimol/B2: 3.85337	Sterimol/B3: 4.75347
Sterimol/B4: 6.97516	Sterimol/L: 16.7351

Surface and Volume Properties
Accessible surface: 609.973	Positive charged surface: 431.601	Negative charged surface: 178.372	Volume: 316.25
Hydrophobic surface: 560.78	Hydrophilic surface: 49.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.