MMsINC Database Search


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MMsINC code: MMs00587572

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

o1c2c(cc(O)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C12H12O4/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11/h4-6,13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2427 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -3.49059	SlogP: 2.62352	Reactive groups: 0

Topological Properties
Globularity: 0.066493	Sterimol/B1: 2.12858	Sterimol/B2: 3.28853	Sterimol/B3: 4.55047
Sterimol/B4: 6.95329	Sterimol/L: 13.0614

Surface and Volume Properties
Accessible surface: 445.457	Positive charged surface: 265.61	Negative charged surface: 174.148	Volume: 206
Hydrophobic surface: 326.928	Hydrophilic surface: 118.529

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

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Ions/Tautomers related molecules: no related molecules available.