MMsINC Database Search


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MMsINC code: MMs02306104

Type: Ionized
Formula: C₉H₉O₅-

SMILES:

O(C)c1c(O)c(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C9H10O5/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4,10H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6158 kcal/mol

Physical Properties
Molecular Weight: 197.166 g/mol	logS: -1.35354	SlogP: -0.2271	Reactive groups: 0

Topological Properties
Globularity: 0.0480134	Sterimol/B1: 2.39734	Sterimol/B2: 2.84442	Sterimol/B3: 3.51389
Sterimol/B4: 6.16061	Sterimol/L: 11.5384

Surface and Volume Properties
Accessible surface: 375.362	Positive charged surface: 246.853	Negative charged surface: 128.509	Volume: 171.25
Hydrophobic surface: 247.948	Hydrophilic surface: 127.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs02306103
NCID-ZINC01670010