MMsINC Database Search


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

MMsINC code: MMs02637751

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(OCC)=O)C(C)(C)C

InChI:

InChI=1/C17H26O3/c1-8-20-15(19)11-9-12(16(2,3)4)14(18)13(10-11)17(5,6)7/h9-10,18H,8H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9527 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -5.14413	SlogP: 4.1639	Reactive groups: 0

Topological Properties
Globularity: 0.104273	Sterimol/B1: 3.5711	Sterimol/B2: 3.68567	Sterimol/B3: 4.35679
Sterimol/B4: 6.6082	Sterimol/L: 14.2227

Surface and Volume Properties
Accessible surface: 537.711	Positive charged surface: 372.343	Negative charged surface: 165.368	Volume: 296.875
Hydrophobic surface: 369.865	Hydrophilic surface: 167.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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.