MMsINC Database Search


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MMsINC code: MMs02330803

Type: Ionized
Formula: C₉H₉O₄-

SMILES:

O(C)c1cc(cc(C(=O)[O-])c1O)C

InChI:

InChI=1/C9H10O4/c1-5-3-6(9(11)12)8(10)7(4-5)13-2/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)=24.9163 kcal/mol

Physical Properties
Molecular Weight: 181.167 g/mol	logS: -1.77708	SlogP: 0.07272	Reactive groups: 0

Topological Properties
Globularity: 0.0307107	Sterimol/B1: 1.969	Sterimol/B2: 2.40235	Sterimol/B3: 2.52015
Sterimol/B4: 7.44149	Sterimol/L: 11.2435

Surface and Volume Properties
Accessible surface: 359.697	Positive charged surface: 215.55	Negative charged surface: 144.147	Volume: 163.5
Hydrophobic surface: 238.094	Hydrophilic surface: 121.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02330802
NCID-ZINC01701224