MMsINC Database Search


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MMsINC code: MMs02707790

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C)c1cccc(OC)c1\C=C\C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C19H21NO3/c1-14-7-9-15(10-8-14)13-20-19(21)12-11-16-17(22-2)5-4-6-18(16)23-3/h4-12H,13H2,1-3H3,(H,20,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.639 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.37941	SlogP: 3.60822	Reactive groups: 0

Topological Properties
Globularity: 0.0528927	Sterimol/B1: 2.54805	Sterimol/B2: 4.906	Sterimol/B3: 5.06297
Sterimol/B4: 6.05095	Sterimol/L: 17.6877

Surface and Volume Properties
Accessible surface: 624.013	Positive charged surface: 432.727	Negative charged surface: 191.286	Volume: 319.375
Hydrophobic surface: 560.839	Hydrophilic surface: 63.174

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.