MMsINC Database Search


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

MMsINC code: MMs03376354

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(C)c1cc(ccc1OC)CC(CC(OC)=O)C

InChI:

InChI=1/C14H20O4/c1-10(8-14(15)18-4)7-11-5-6-12(16-2)13(9-11)17-3/h5-6,9-10H,7-8H2,1-4H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0445 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.8412	SlogP: 2.44547	Reactive groups: 1

Topological Properties
Globularity: 0.0778941	Sterimol/B1: 2.25632	Sterimol/B2: 2.93528	Sterimol/B3: 3.94311
Sterimol/B4: 7.24488	Sterimol/L: 16.4363

Surface and Volume Properties
Accessible surface: 511.364	Positive charged surface: 410.641	Negative charged surface: 100.723	Volume: 256.75
Hydrophobic surface: 441.189	Hydrophilic surface: 70.175

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.