MMsINC Database Search


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

MMsINC code: MMs02290941

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1CC(O)(Cc2c1cc(O)cc2)c1ccccc1O

InChI:

InChI=1/C15H14O4/c16-11-6-5-10-8-15(18,9-19-14(10)7-11)12-3-1-2-4-13(12)17/h1-7,16-18H,8-9H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2922 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -2.46059	SlogP: 2.23197	Reactive groups: 0

Topological Properties
Globularity: 0.106244	Sterimol/B1: 2.22794	Sterimol/B2: 3.13497	Sterimol/B3: 4.1962
Sterimol/B4: 4.32505	Sterimol/L: 14.7995

Surface and Volume Properties
Accessible surface: 457.19	Positive charged surface: 275.65	Negative charged surface: 181.54	Volume: 237
Hydrophobic surface: 337.446	Hydrophilic surface: 119.744

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.