MMsINC Database Search


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MMsINC code: MMs00255685

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)CCC(O)=O

InChI:

InChI=1/C12H14O5/c1-16-8-3-4-9(11(7-8)17-2)10(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7865 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -1.55023	SlogP: 1.7513	Reactive groups: 0

Topological Properties
Globularity: 0.0187226	Sterimol/B1: 1.969	Sterimol/B2: 2.37564	Sterimol/B3: 2.37636
Sterimol/B4: 8.26658	Sterimol/L: 14.9965

Surface and Volume Properties
Accessible surface: 463.163	Positive charged surface: 336.889	Negative charged surface: 126.275	Volume: 221.125
Hydrophobic surface: 322.48	Hydrophilic surface: 140.683

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00255686
ASINEX-ZINC01675299