MMsINC Database Search


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

MMsINC code: MMs02325878

Type: Neutral
Formula: C₁₃H₁₂O₂

SMILES:

O(Cc1c2c(ccc1)cccc2)C(=O)C

InChI:

InChI=1/C13H12O2/c1-10(14)15-9-12-7-4-6-11-5-2-3-8-13(11)12/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2144 kcal/mol

Physical Properties
Molecular Weight: 200.237 g/mol	logS: -3.65185	SlogP: 3.1693	Reactive groups: 0

Topological Properties
Globularity: 0.0122679	Sterimol/B1: 2.38415	Sterimol/B2: 2.51294	Sterimol/B3: 4.55733
Sterimol/B4: 5.05716	Sterimol/L: 13.545

Surface and Volume Properties
Accessible surface: 418.643	Positive charged surface: 230.311	Negative charged surface: 177.942	Volume: 202.125
Hydrophobic surface: 371.329	Hydrophilic surface: 47.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.