MMsINC Database Search


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

MMsINC code: MMs02356426

Type: Neutral
Formula: C₁₇H₁₈O₂

SMILES:

OC(=O)C(CCC)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C17H18O2/c1-2-6-16(17(18)19)15-11-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-12,16H,2,6H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2199 kcal/mol

Physical Properties
Molecular Weight: 254.329 g/mol	logS: -5.07434	SlogP: 4.3219	Reactive groups: 0

Topological Properties
Globularity: 0.0891752	Sterimol/B1: 2.50924	Sterimol/B2: 2.70291	Sterimol/B3: 5.06066
Sterimol/B4: 6.10195	Sterimol/L: 16.4838

Surface and Volume Properties
Accessible surface: 506.421	Positive charged surface: 285.566	Negative charged surface: 209.695	Volume: 263.5
Hydrophobic surface: 405.764	Hydrophilic surface: 100.657

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02356427
NCID-ZINC01734018