MMsINC Database Search


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MMsINC code: MMs00003109

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

O(C(=O)C)c1cc(cc(OC(=O)C)c1)C(=O)C

InChI:

InChI=1/C12H12O5/c1-7(13)10-4-11(16-8(2)14)6-12(5-10)17-9(3)15/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0514 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.40419	SlogP: 1.7398	Reactive groups: 0

Topological Properties
Globularity: 0.0414279	Sterimol/B1: 2.57139	Sterimol/B2: 2.84708	Sterimol/B3: 3.31679
Sterimol/B4: 8.56536	Sterimol/L: 13.5944

Surface and Volume Properties
Accessible surface: 466.403	Positive charged surface: 262.301	Negative charged surface: 204.102	Volume: 217.125
Hydrophobic surface: 339.621	Hydrophilic surface: 126.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.