MMsINC Database Search


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MMsINC code: MMs01877609

Type: Ionized
Formula: C₁₀H₉O₄-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C=O

InChI:

InChI=1/C10H10O4/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-7H,1H3,(H,12,13)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7254 kcal/mol

Physical Properties
Molecular Weight: 193.178 g/mol	logS: -2.02487	SlogP: 0.0163	Reactive groups: 1

Topological Properties
Globularity: 0.0753918	Sterimol/B1: 2.32384	Sterimol/B2: 2.75289	Sterimol/B3: 4.80678
Sterimol/B4: 4.81955	Sterimol/L: 12.4709

Surface and Volume Properties
Accessible surface: 387.652	Positive charged surface: 202.863	Negative charged surface: 184.789	Volume: 177.875
Hydrophobic surface: 214.62	Hydrophilic surface: 173.032

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01877608
IBS-ZINC04045207