MMsINC Database Search


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MMsINC code: MMs02283679

Type: Ionized
Formula: C₁₀H₉O₃-

SMILES:

O1C(C)(C1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C10H10O3/c1-10(8(13-10)9(11)12)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,11,12)/p-1/t8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4999 kcal/mol

Physical Properties
Molecular Weight: 177.179 g/mol	logS: -2.23342	SlogP: 0.362	Reactive groups: 1

Topological Properties
Globularity: 0.164949	Sterimol/B1: 2.14016	Sterimol/B2: 2.93728	Sterimol/B3: 4.53193
Sterimol/B4: 4.7126	Sterimol/L: 11.8282

Surface and Volume Properties
Accessible surface: 365.347	Positive charged surface: 175.654	Negative charged surface: 189.693	Volume: 168.875
Hydrophobic surface: 265.17	Hydrophilic surface: 100.177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02283678
NCID-ZINC01641683