MMsINC Database Search


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

MMsINC code: MMs02253806

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

OC(=O)c1c2c(C(CC2)C)c(cc1)C

InChI:

InChI=1/C12H14O2/c1-7-3-5-9-10(12(13)14)6-4-8(2)11(7)9/h4,6-7H,3,5H2,1-2H3,(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.084 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.70444	SlogP: 2.74289	Reactive groups: 0

Topological Properties
Globularity: 0.11142	Sterimol/B1: 2.51701	Sterimol/B2: 3.06098	Sterimol/B3: 3.5008
Sterimol/B4: 6.77551	Sterimol/L: 11.1265

Surface and Volume Properties
Accessible surface: 386.246	Positive charged surface: 249.38	Negative charged surface: 136.866	Volume: 192.5
Hydrophobic surface: 279.34	Hydrophilic surface: 106.906

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

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

MMs02253807
NCID-ZINC01600721