MMsINC Database Search


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MMsINC code: MMs01412062

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3662 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.74132	SlogP: 3.91392	Reactive groups: 0

Topological Properties
Globularity: 0.0200918	Sterimol/B1: 2.43276	Sterimol/B2: 3.23387	Sterimol/B3: 3.41862
Sterimol/B4: 6.35867	Sterimol/L: 20.117

Surface and Volume Properties
Accessible surface: 613.283	Positive charged surface: 379.72	Negative charged surface: 233.562	Volume: 316.625
Hydrophobic surface: 487.316	Hydrophilic surface: 125.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.