MMsINC Database Search


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

MMsINC code: MMs02891501

Type: Ionized
Formula: C₁₀H₁₁O₅-

SMILES:

O(C)c1cc(ccc1O)CC(O)C(=O)[O-]

InChI:

InChI=1/C10H12O5/c1-15-9-5-6(2-3-7(9)11)4-8(12)10(13)14/h2-3,5,8,11-12H,4H2,1H3,(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2388 kcal/mol

Physical Properties
Molecular Weight: 211.193 g/mol	logS: -1.16209	SlogP: -0.94593	Reactive groups: 0

Topological Properties
Globularity: 0.0551081	Sterimol/B1: 2.06813	Sterimol/B2: 3.00071	Sterimol/B3: 3.01188
Sterimol/B4: 7.1431	Sterimol/L: 11.735

Surface and Volume Properties
Accessible surface: 395.951	Positive charged surface: 245.721	Negative charged surface: 150.23	Volume: 189.375
Hydrophobic surface: 233.785	Hydrophilic surface: 162.166

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

Parent related molecule:

MMs02891500
PUBCHEM-ZINC02516278