MMsINC Database Search


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MMsINC code: MMs01377159

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

o1cccc1\C=C\C(OCCOC(=O)c1ccccc1)=O

InChI:

InChI=1/C16H14O5/c17-15(9-8-14-7-4-10-19-14)20-11-12-21-16(18)13-5-2-1-3-6-13/h1-10H,11-12H2/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0381 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -4.20007	SlogP: 2.693	Reactive groups: 0

Topological Properties
Globularity: 0.0380488	Sterimol/B1: 2.39064	Sterimol/B2: 2.69812	Sterimol/B3: 3.7216
Sterimol/B4: 7.613	Sterimol/L: 17.7781

Surface and Volume Properties
Accessible surface: 569.963	Positive charged surface: 310.114	Negative charged surface: 259.849	Volume: 272.25
Hydrophobic surface: 484.416	Hydrophilic surface: 85.547

Pharmacophoric Properties
Hydrogen bond donors: 0	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.