MMsINC Database Search


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MMsINC code: MMs01522658

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(CC(=O)NC1CCCc2c1cccc2)c1ccccc1OC

InChI:

InChI=1/C19H21NO3/c1-22-17-11-4-5-12-18(17)23-13-19(21)20-16-10-6-8-14-7-2-3-9-15(14)16/h2-5,7,9,11-12,16H,6,8,10,13H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5868 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.32697	SlogP: 3.36327	Reactive groups: 0

Topological Properties
Globularity: 0.0745748	Sterimol/B1: 2.22217	Sterimol/B2: 3.05186	Sterimol/B3: 5.44153
Sterimol/B4: 6.13305	Sterimol/L: 16.3234

Surface and Volume Properties
Accessible surface: 587.781	Positive charged surface: 398.309	Negative charged surface: 189.472	Volume: 310
Hydrophobic surface: 534.74	Hydrophilic surface: 53.041

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.