MMsINC Database Search


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MMsINC code: MMs01178827

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O1c2cc(ccc2OC1)CC(=O)N(Cc1ccccc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3489 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -3.86391	SlogP: 3.66137	Reactive groups: 0

Topological Properties
Globularity: 0.0900461	Sterimol/B1: 2.34998	Sterimol/B2: 3.98017	Sterimol/B3: 5.06513
Sterimol/B4: 7.18703	Sterimol/L: 15.8772

Surface and Volume Properties
Accessible surface: 557.235	Positive charged surface: 363.683	Negative charged surface: 193.552	Volume: 311.875
Hydrophobic surface: 447.005	Hydrophilic surface: 110.23

Pharmacophoric Properties
Hydrogen bond donors: 0	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.