MMsINC Database Search


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

MMsINC code: MMs02144167

Type: Neutral
Formula: C₁₅H₁₂O₃

SMILES:

O1c2c(cccc2)C(=O)C(O)C1c1ccccc1

InChI:

InChI=1/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,14-15,17H/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1585 kcal/mol

Physical Properties
Molecular Weight: 240.258 g/mol	logS: -3.45437	SlogP: 2.4594	Reactive groups: 0

Topological Properties
Globularity: 0.0709579	Sterimol/B1: 3.05741	Sterimol/B2: 3.41414	Sterimol/B3: 3.44752
Sterimol/B4: 5.41214	Sterimol/L: 14.1116

Surface and Volume Properties
Accessible surface: 447.248	Positive charged surface: 248.932	Negative charged surface: 198.316	Volume: 229.5
Hydrophobic surface: 369.217	Hydrophilic surface: 78.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.