MMsINC Database Search


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MMsINC code: MMs00005325

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5233 kcal/mol

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

Topological Properties
Globularity: 0.0636399	Sterimol/B1: 2.40659	Sterimol/B2: 2.77552	Sterimol/B3: 3.06316
Sterimol/B4: 6.58974	Sterimol/L: 10.9487

Surface and Volume Properties
Accessible surface: 371.245	Positive charged surface: 221.494	Negative charged surface: 149.751	Volume: 170.875
Hydrophobic surface: 205.466	Hydrophilic surface: 165.779

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:

MMs00005324
ACROSORGANICS-ZINC00155973