MMsINC Database Search


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MMsINC code: MMs02329626

Type: Neutral
Formula: C₁₂H₁₄O₅

SMILES:

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

InChI:

InChI=1/C12H14O5/c1-14-8-5-4-7(6-9(8)15-2)10-11(17-10)12(13)16-3/h4-6,10-11H,1-3H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3346 kcal/mol

Physical Properties
Molecular Weight: 238.239 g/mol	logS: -2.15885	SlogP: 1.4122	Reactive groups: 1

Topological Properties
Globularity: 0.368733	Sterimol/B1: 2.29788	Sterimol/B2: 4.31432	Sterimol/B3: 4.51909
Sterimol/B4: 7.12985	Sterimol/L: 11.9089

Surface and Volume Properties
Accessible surface: 449.127	Positive charged surface: 353.615	Negative charged surface: 95.5117	Volume: 223.625
Hydrophobic surface: 374.423	Hydrophilic surface: 74.704

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.