MMsINC Database Search


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

MMsINC code: MMs00005327

Type: Ionized
Formula: C₉H₉O₅-

SMILES:

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

InChI:

InChI=1/C9H10O5/c1-14-7-4-5(2-3-6(7)10)8(11)9(12)13/h2-4,8,10-11H,1H3,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5231 kcal/mol

Physical Properties
Molecular Weight: 197.166 g/mol	logS: -1.10062	SlogP: -0.7204	Reactive groups: 0

Topological Properties
Globularity: 0.0637231	Sterimol/B1: 2.40323	Sterimol/B2: 2.77379	Sterimol/B3: 3.06055
Sterimol/B4: 6.58877	Sterimol/L: 10.9528

Surface and Volume Properties
Accessible surface: 366.957	Positive charged surface: 218.348	Negative charged surface: 148.61	Volume: 170.625
Hydrophobic surface: 204.378	Hydrophilic surface: 162.579

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:

MMs00005326
ACROSORGANICS-ZINC00155974