MMsINC Database Search


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

MMsINC code: MMs02137464

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O1CCc2cc(ccc12)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H17NO3/c1-20-15-5-3-13(4-6-15)17(19)18-11-12-2-7-16-14(10-12)8-9-21-16/h2-7,10H,8-9,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6679 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.58354	SlogP: 2.82647	Reactive groups: 0

Topological Properties
Globularity: 0.0613442	Sterimol/B1: 1.99293	Sterimol/B2: 3.88659	Sterimol/B3: 4.16527
Sterimol/B4: 7.21776	Sterimol/L: 16.8182

Surface and Volume Properties
Accessible surface: 549.833	Positive charged surface: 373.7	Negative charged surface: 176.133	Volume: 276.5
Hydrophobic surface: 478.382	Hydrophilic surface: 71.451

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.