MMsINC Database Search


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MMsINC code: MMs01578991

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H21NO3/c1-12-5-7-16(8-6-12)20-17(21)11-23-19(22)18-14(3)9-13(2)10-15(18)4/h5-10H,11H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9822 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -5.65872	SlogP: 3.71578	Reactive groups: 0

Topological Properties
Globularity: 0.0743387	Sterimol/B1: 2.63629	Sterimol/B2: 2.67268	Sterimol/B3: 5.35303
Sterimol/B4: 5.90996	Sterimol/L: 18.5055

Surface and Volume Properties
Accessible surface: 610.997	Positive charged surface: 367.428	Negative charged surface: 243.569	Volume: 315.125
Hydrophobic surface: 536.009	Hydrophilic surface: 74.988

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.