MMsINC Database Search


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

MMsINC code: MMs01300840

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

O(CC(O)c1ccccc1)c1ccccc1O

InChI:

InChI=1/C14H14O3/c15-12-8-4-5-9-14(12)17-10-13(16)11-6-2-1-3-7-11/h1-9,13,15-16H,10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9898 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -2.63867	SlogP: 2.6001	Reactive groups: 0

Topological Properties
Globularity: 0.0856108	Sterimol/B1: 3.57326	Sterimol/B2: 3.60773	Sterimol/B3: 3.72695
Sterimol/B4: 4.87646	Sterimol/L: 14.5132

Surface and Volume Properties
Accessible surface: 465.163	Positive charged surface: 266.695	Negative charged surface: 198.468	Volume: 226.875
Hydrophobic surface: 371.361	Hydrophilic surface: 93.802

Pharmacophoric Properties
Hydrogen bond donors: 2	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.