MMsINC Database Search


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

MMsINC code: MMs02814057

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O(C(=O)C)c1c2c(cccc2)c(OC)cc1CCCC

InChI:

InChI=1/C17H20O3/c1-4-5-8-13-11-16(19-3)14-9-6-7-10-15(14)17(13)20-12(2)18/h6-7,9-11H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4968 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -5.37279	SlogP: 4.11627	Reactive groups: 0

Topological Properties
Globularity: 0.12144	Sterimol/B1: 2.18059	Sterimol/B2: 5.14983	Sterimol/B3: 5.24747
Sterimol/B4: 7.21273	Sterimol/L: 14.2999

Surface and Volume Properties
Accessible surface: 533.768	Positive charged surface: 356.997	Negative charged surface: 167.688	Volume: 279.625
Hydrophobic surface: 477.792	Hydrophilic surface: 55.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.