MMsINC Database Search


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

MMsINC code: MMs01282430

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(CCC)c1ccc(cc1OC)CO

InChI:

InChI=1/C11H16O3/c1-3-6-14-10-5-4-9(8-12)7-11(10)13-2/h4-5,7,12H,3,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2817 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.78564	SlogP: 2.2427	Reactive groups: 0

Topological Properties
Globularity: 0.0326727	Sterimol/B1: 2.46425	Sterimol/B2: 2.80897	Sterimol/B3: 3.76435
Sterimol/B4: 6.22742	Sterimol/L: 13.8982

Surface and Volume Properties
Accessible surface: 445.477	Positive charged surface: 337.894	Negative charged surface: 107.583	Volume: 202.625
Hydrophobic surface: 343.996	Hydrophilic surface: 101.481

Pharmacophoric Properties
Hydrogen bond donors: 1	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.