MMsINC Database Search


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

MMsINC code: MMs02252824

Type: Neutral
Formula: C₁₃H₁₂O

SMILES:

O=C(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C13H12O/c1-2-13(14)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2315 kcal/mol

Physical Properties
Molecular Weight: 184.238 g/mol	logS: -3.7768	SlogP: 3.4325	Reactive groups: 0

Topological Properties
Globularity: 0.0161885	Sterimol/B1: 2.42759	Sterimol/B2: 2.47361	Sterimol/B3: 3.91743
Sterimol/B4: 5.93297	Sterimol/L: 12.4355

Surface and Volume Properties
Accessible surface: 386.313	Positive charged surface: 222.51	Negative charged surface: 153.274	Volume: 194.375
Hydrophobic surface: 341.973	Hydrophilic surface: 44.34

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.