MMsINC Database Search


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

MMsINC code: MMs02479100

Type: Neutral
Formula: C₉H₁₂O₃

SMILES:

O=C1C2CC(CC2CC(O)=O)C1

InChI:

InChI=1/C9H12O3/c10-8-3-5-1-6(4-9(11)12)7(8)2-5/h5-7H,1-4H2,(H,11,12)/t5-,6+,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9422 kcal/mol

Physical Properties
Molecular Weight: 168.192 g/mol	logS: -0.60538	SlogP: 1.0763	Reactive groups: 0

Topological Properties
Globularity: 0.222508	Sterimol/B1: 2.2914	Sterimol/B2: 3.24172	Sterimol/B3: 3.97596
Sterimol/B4: 4.84185	Sterimol/L: 10.9559

Surface and Volume Properties
Accessible surface: 347.524	Positive charged surface: 223.438	Negative charged surface: 124.086	Volume: 158.625
Hydrophobic surface: 208.53	Hydrophilic surface: 138.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02479101
NCID-ZINC05600659