MMsINC Database Search


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MMsINC code: MMs02672737

Type: Neutral
Formula: C₁₀H₁₂O₅

SMILES:

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

InChI:

InChI=1/C10H12O5/c1-13-7-4-6(11)5-8(14-2)9(7)10(12)15-3/h4-5,11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9598 kcal/mol

Physical Properties
Molecular Weight: 212.201 g/mol	logS: -1.50542	SlogP: 1.196	Reactive groups: 0

Topological Properties
Globularity: 0.0676944	Sterimol/B1: 2.34176	Sterimol/B2: 3.05725	Sterimol/B3: 3.10056
Sterimol/B4: 9.53638	Sterimol/L: 11.5855

Surface and Volume Properties
Accessible surface: 428.507	Positive charged surface: 338.812	Negative charged surface: 89.6951	Volume: 194.25
Hydrophobic surface: 331.176	Hydrophilic surface: 97.331

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.