MMsINC Database Search


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MMsINC code: MMs01512133

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C)c1ccc(cc1NC(=O)c1ccc(OCC)cc1)C

InChI:

InChI=1/C17H19NO3/c1-4-21-14-8-6-13(7-9-14)17(19)18-15-11-12(2)5-10-16(15)20-3/h5-11H,4H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0388 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -4.25676	SlogP: 3.65462	Reactive groups: 0

Topological Properties
Globularity: 0.0182552	Sterimol/B1: 2.75887	Sterimol/B2: 2.98728	Sterimol/B3: 5.2385
Sterimol/B4: 5.484	Sterimol/L: 17.1301

Surface and Volume Properties
Accessible surface: 564.596	Positive charged surface: 378.977	Negative charged surface: 185.619	Volume: 286.25
Hydrophobic surface: 493.216	Hydrophilic surface: 71.38

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.