MMsINC Database Search


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

MMsINC code: MMs00052783

Type: Neutral
Formula: C₁₁H₁₀O₃

SMILES:

O(C(=O)c1cc(ccc1)C#CCO)C

InChI:

InChI=1/C11H10O3/c1-14-11(13)10-6-2-4-9(8-10)5-3-7-12/h2,4,6,8,12H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.996 kcal/mol

Physical Properties
Molecular Weight: 190.198 g/mol	logS: -2.46587	SlogP: 0.817008	Reactive groups: 0

Topological Properties
Globularity: 0.0106106	Sterimol/B1: 2.3749	Sterimol/B2: 2.37524	Sterimol/B3: 2.54986
Sterimol/B4: 6.34078	Sterimol/L: 14.3344

Surface and Volume Properties
Accessible surface: 430.626	Positive charged surface: 277.896	Negative charged surface: 152.73	Volume: 190.125
Hydrophobic surface: 299.529	Hydrophilic surface: 131.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.