MMsINC Database Search


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MMsINC code: MMs02216966

Type: Neutral
Formula: C₁₀H₁₂O₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6035 kcal/mol

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

Topological Properties
Globularity: 0.0482115	Sterimol/B1: 2.70582	Sterimol/B2: 3.4705	Sterimol/B3: 3.70282
Sterimol/B4: 6.32482	Sterimol/L: 13.046

Surface and Volume Properties
Accessible surface: 431.763	Positive charged surface: 338.083	Negative charged surface: 93.6797	Volume: 197.25
Hydrophobic surface: 333.621	Hydrophilic surface: 98.142

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.