MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02137460

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1CC(=Cc2c1cccc2)C(=O)NCc1cc2CCOc2cc1

InChI:

InChI=1/C19H17NO3/c21-19(16-10-14-3-1-2-4-17(14)23-12-16)20-11-13-5-6-18-15(9-13)7-8-22-18/h1-6,9-10H,7-8,11-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8243 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -4.24779	SlogP: 2.98007	Reactive groups: 0

Topological Properties
Globularity: 0.0464591	Sterimol/B1: 3.58124	Sterimol/B2: 4.29021	Sterimol/B3: 4.37672
Sterimol/B4: 4.48769	Sterimol/L: 18.2473

Surface and Volume Properties
Accessible surface: 569.601	Positive charged surface: 361.724	Negative charged surface: 207.877	Volume: 294.875
Hydrophobic surface: 487.25	Hydrophilic surface: 82.351

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.