MMsINC Database Search


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MMsINC code: MMs03250936

Type: Neutral
Formula: C₁₂H₁₁O₄+

SMILES:

[O+](C(=O)C1=Cc2c(OC1=O)cccc2)(C)C

InChI:

InChI=1/C12H11O4/c1-16(2)12(14)9-7-8-5-3-4-6-10(8)15-11(9)13/h3-7H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3076 kcal/mol

Physical Properties
Molecular Weight: 219.216 g/mol	logS: -2.9256	SlogP: 1.2771	Reactive groups: 0

Topological Properties
Globularity: 0.0895201	Sterimol/B1: 3.5722	Sterimol/B2: 3.63333	Sterimol/B3: 3.65973
Sterimol/B4: 4.80982	Sterimol/L: 13.2129

Surface and Volume Properties
Accessible surface: 417.239	Positive charged surface: 266.067	Negative charged surface: 151.172	Volume: 204
Hydrophobic surface: 328.018	Hydrophilic surface: 89.221

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

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Ions/Tautomers related molecules: no related molecules available.