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MMsINC code: MMs02468609

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(OC)cc(O)c1C(=O)\C=C(/O)\C

InChI:

InChI=1/C12H14O5/c1-7(13)4-9(14)12-10(15)5-8(16-2)6-11(12)17-3/h4-6,13,15H,1-3H3/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3687 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.61586	SlogP: 2.0539	Reactive groups: 1

Topological Properties
Globularity: 0.0841554	Sterimol/B1: 2.48226	Sterimol/B2: 3.43439	Sterimol/B3: 4.70614
Sterimol/B4: 6.63666	Sterimol/L: 14.4077

Surface and Volume Properties
Accessible surface: 465.042	Positive charged surface: 328.462	Negative charged surface: 136.581	Volume: 222.875
Hydrophobic surface: 350.032	Hydrophilic surface: 115.01

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02468610 NCID-ZINC05500624	MMs02468613 NCID-ZINC05500624	MMs02468611 NCID-ZINC05500624
MMs02468612 NCID-ZINC05500624