MMsINC Database Search


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

MMsINC code: MMs01343533

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

o1c2c(cc(OCC)cc2)c(C)c1C(OCC)=O

InChI:

InChI=1/C14H16O4/c1-4-16-10-6-7-12-11(8-10)9(3)13(18-12)14(15)17-5-2/h6-8H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1879 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -4.23013	SlogP: 3.31662	Reactive groups: 0

Topological Properties
Globularity: 0.0126683	Sterimol/B1: 2.37619	Sterimol/B2: 2.51221	Sterimol/B3: 4.2947
Sterimol/B4: 4.72115	Sterimol/L: 17.593

Surface and Volume Properties
Accessible surface: 506.452	Positive charged surface: 340.435	Negative charged surface: 160.039	Volume: 242.75
Hydrophobic surface: 405.945	Hydrophilic surface: 100.507

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.