MMsINC Database Search


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

MMsINC code: MMs02348321

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C(=O)c1ccc2c([nH]c3CCCCc23)c1C)CC

InChI:

InChI=1/C16H19NO2/c1-3-19-16(18)11-8-9-13-12-6-4-5-7-14(12)17-15(13)10(11)2/h8-9,17H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9795 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.633	SlogP: 3.53176	Reactive groups: 0

Topological Properties
Globularity: 0.0210678	Sterimol/B1: 2.81609	Sterimol/B2: 2.87644	Sterimol/B3: 3.00993
Sterimol/B4: 5.92907	Sterimol/L: 16.5907

Surface and Volume Properties
Accessible surface: 497.626	Positive charged surface: 366.468	Negative charged surface: 126.559	Volume: 260.875
Hydrophobic surface: 428.136	Hydrophilic surface: 69.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.