MMsINC Database Search


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MMsINC code: MMs00867154

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(ccc(O)c2C(O)C)C(=CC1=O)C

InChI:

InChI=1/C12H12O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,7,13-14H,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4107 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.83768	SlogP: 1.8633	Reactive groups: 0

Topological Properties
Globularity: 0.0700554	Sterimol/B1: 3.14346	Sterimol/B2: 3.16136	Sterimol/B3: 4.30703
Sterimol/B4: 5.89369	Sterimol/L: 11.6409

Surface and Volume Properties
Accessible surface: 408.772	Positive charged surface: 246.792	Negative charged surface: 161.98	Volume: 202.5
Hydrophobic surface: 252.083	Hydrophilic surface: 156.689

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.