MMsINC Database Search


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MMsINC code: MMs02693141

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H21NO3/c1-22-17-10-8-16(14-18(17)23-2)9-11-19(21)20-13-12-15-6-4-3-5-7-15/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)=82.2246 kcal/mol

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

Topological Properties
Globularity: 0.0239464	Sterimol/B1: 1.969	Sterimol/B2: 3.6177	Sterimol/B3: 3.61822
Sterimol/B4: 7.59104	Sterimol/L: 20.2685

Surface and Volume Properties
Accessible surface: 628.553	Positive charged surface: 423.095	Negative charged surface: 205.458	Volume: 318.75
Hydrophobic surface: 557.731	Hydrophilic surface: 70.822

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.