MMsINC Database Search


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MMsINC code: MMs00590506

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7558 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.93487	SlogP: 4.0301	Reactive groups: 0

Topological Properties
Globularity: 0.040668	Sterimol/B1: 2.42607	Sterimol/B2: 2.4982	Sterimol/B3: 4.68637
Sterimol/B4: 7.43201	Sterimol/L: 16.6476

Surface and Volume Properties
Accessible surface: 592.341	Positive charged surface: 364.584	Negative charged surface: 227.757	Volume: 314.375
Hydrophobic surface: 464.663	Hydrophilic surface: 127.678

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.