MMsINC Database Search


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

MMsINC code: MMs03223083

Type: Neutral
Formula: C₁₄H₁₄O

SMILES:

O=C(CCc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C14H14O/c1-11(15)9-10-13-7-4-6-12-5-2-3-8-14(12)13/h2-8H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8142 kcal/mol

Physical Properties
Molecular Weight: 198.265 g/mol	logS: -3.51842	SlogP: 3.36137	Reactive groups: 1

Topological Properties
Globularity: 0.0753498	Sterimol/B1: 2.18704	Sterimol/B2: 3.92319	Sterimol/B3: 4.40664
Sterimol/B4: 5.60387	Sterimol/L: 12.8039

Surface and Volume Properties
Accessible surface: 421.204	Positive charged surface: 236.171	Negative charged surface: 175.602	Volume: 213.625
Hydrophobic surface: 385.61	Hydrophilic surface: 35.594

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.