MMsINC Database Search


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

MMsINC code: MMs02147492

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

O1CCC(=O)c2c3c(ccc12)cccc3

InChI:

InChI=1/C13H10O2/c14-11-7-8-15-12-6-5-9-3-1-2-4-10(9)13(11)12/h1-6H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5088 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.64881	SlogP: 2.805	Reactive groups: 0

Topological Properties
Globularity: 0.0260307	Sterimol/B1: 2.87189	Sterimol/B2: 2.94708	Sterimol/B3: 3.64483
Sterimol/B4: 5.25169	Sterimol/L: 12.0305

Surface and Volume Properties
Accessible surface: 382.836	Positive charged surface: 221.377	Negative charged surface: 150.388	Volume: 189
Hydrophobic surface: 342.332	Hydrophilic surface: 40.504

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.