MMsINC Database Search


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

MMsINC code: MMs00025526

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

o1ccc(CCCCC)c1C(=O)c1occc1CCCCC

InChI:

InChI=1/C19H26O3/c1-3-5-7-9-15-11-13-21-18(15)17(20)19-16(12-14-22-19)10-8-6-4-2/h11-14H,3-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1977 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -7.40353	SlogP: 5.56894	Reactive groups: 0

Topological Properties
Globularity: 0.126834	Sterimol/B1: 2.02157	Sterimol/B2: 2.5462	Sterimol/B3: 4.65061
Sterimol/B4: 10.2109	Sterimol/L: 13.1608

Surface and Volume Properties
Accessible surface: 623.084	Positive charged surface: 435.032	Negative charged surface: 188.052	Volume: 326.75
Hydrophobic surface: 562.621	Hydrophilic surface: 60.463

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.