MMsINC Database Search


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

MMsINC code: MMs02293966

Type: Neutral
Formula: C₁₅H₂₂O₃

SMILES:

Oc1c(cc(cc1CCC)C(OCC)=O)CCC

InChI:

InChI=1/C15H22O3/c1-4-7-11-9-13(15(17)18-6-3)10-12(8-5-2)14(11)16/h9-10,16H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0498 kcal/mol

Physical Properties
Molecular Weight: 250.338 g/mol	logS: -4.11369	SlogP: 3.47384	Reactive groups: 0

Topological Properties
Globularity: 0.0542407	Sterimol/B1: 2.33164	Sterimol/B2: 2.48937	Sterimol/B3: 3.14021
Sterimol/B4: 9.49866	Sterimol/L: 15.07

Surface and Volume Properties
Accessible surface: 535.88	Positive charged surface: 380.121	Negative charged surface: 155.759	Volume: 266.625
Hydrophobic surface: 400.217	Hydrophilic surface: 135.663

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.