MMsINC Database Search


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MMsINC code: MMs00080688

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

o1cccc1CNC(=O)COc1ccccc1C(C)(C)C

InChI:

InChI=1/C17H21NO3/c1-17(2,3)14-8-4-5-9-15(14)21-12-16(19)18-11-13-7-6-10-20-13/h4-10H,11-12H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7833 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -4.83343	SlogP: 3.5387	Reactive groups: 0

Topological Properties
Globularity: 0.0477079	Sterimol/B1: 2.89323	Sterimol/B2: 3.59169	Sterimol/B3: 3.65559
Sterimol/B4: 7.07335	Sterimol/L: 16.3362

Surface and Volume Properties
Accessible surface: 559.057	Positive charged surface: 335.719	Negative charged surface: 223.338	Volume: 294.375
Hydrophobic surface: 444.016	Hydrophilic surface: 115.041

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.