MMsINC Database Search


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

MMsINC code: MMs00347844

Type: Neutral
Formula: C₁₁H₁₄O₃

SMILES:

O(C(C(O)=O)C)c1cc(cc(c1)C)C

InChI:

InChI=1/C11H14O3/c1-7-4-8(2)6-10(5-7)14-9(3)11(12)13/h4-6,9H,1-3H3,(H,12,13)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6118 kcal/mol

Physical Properties
Molecular Weight: 194.23 g/mol	logS: -2.70615	SlogP: 2.15534	Reactive groups: 0

Topological Properties
Globularity: 0.0768764	Sterimol/B1: 2.45074	Sterimol/B2: 2.91573	Sterimol/B3: 3.37552
Sterimol/B4: 6.64111	Sterimol/L: 12.5894

Surface and Volume Properties
Accessible surface: 414.366	Positive charged surface: 253.203	Negative charged surface: 161.163	Volume: 196.5
Hydrophobic surface: 294.001	Hydrophilic surface: 120.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00347845
ASINEX-ZINC04519982