MMsINC Database Search


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MMsINC code: MMs02340418

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O1C(C1C(O)=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C11H12O5/c1-14-7-4-3-6(5-8(7)15-2)9-10(16-9)11(12)13/h3-5,9-10H,1-2H3,(H,12,13)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3886 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.74652	SlogP: 1.3238	Reactive groups: 1

Topological Properties
Globularity: 0.182079	Sterimol/B1: 2.54064	Sterimol/B2: 3.7436	Sterimol/B3: 3.88791
Sterimol/B4: 7.05658	Sterimol/L: 12.166

Surface and Volume Properties
Accessible surface: 426.647	Positive charged surface: 315.736	Negative charged surface: 110.91	Volume: 203.625
Hydrophobic surface: 305.894	Hydrophilic surface: 120.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02340419
NCID-ZINC01714060