MMsINC Database Search


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

MMsINC code: MMs02324375

Type: Neutral
Formula: C₁₄H₂₀O₄

SMILES:

O(C)c1c(cccc1OC)CCCC(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3075 kcal/mol

Physical Properties
Molecular Weight: 252.31 g/mol	logS: -2.33974	SlogP: 2.58957	Reactive groups: 1

Topological Properties
Globularity: 0.0805294	Sterimol/B1: 3.3089	Sterimol/B2: 4.15346	Sterimol/B3: 4.73612
Sterimol/B4: 4.96803	Sterimol/L: 16.7932

Surface and Volume Properties
Accessible surface: 524.95	Positive charged surface: 402.864	Negative charged surface: 122.086	Volume: 257.5
Hydrophobic surface: 451.242	Hydrophilic surface: 73.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.