MMsINC Database Search


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

MMsINC code: MMs01871726

Type: Neutral
Formula: C₁₀H₁₀O₄

SMILES:

O(C(C(O)=O)C)c1cc(ccc1)C=O

InChI:

InChI=1/C10H10O4/c1-7(10(12)13)14-9-4-2-3-8(5-9)6-11/h2-7H,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2667 kcal/mol

Physical Properties
Molecular Weight: 194.186 g/mol	logS: -1.76442	SlogP: 1.351	Reactive groups: 1

Topological Properties
Globularity: 0.0659374	Sterimol/B1: 2.3071	Sterimol/B2: 3.47374	Sterimol/B3: 3.80476
Sterimol/B4: 4.64352	Sterimol/L: 13.1641

Surface and Volume Properties
Accessible surface: 389.211	Positive charged surface: 225.211	Negative charged surface: 164.001	Volume: 178.625
Hydrophobic surface: 203.677	Hydrophilic surface: 185.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01871727
IBS-ZINC03882263