MMsINC Database Search


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MMsINC code: MMs02433552

Type: Neutral
Formula: C₈H₁₀O₄

SMILES:

O(C)c1cc(O)c(OC)cc1O

InChI:

InChI=1/C8H10O4/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4,9-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5764 kcal/mol

Physical Properties
Molecular Weight: 170.164 g/mol	logS: -0.76174	SlogP: 1.115	Reactive groups: 0

Topological Properties
Globularity: 0.0276913	Sterimol/B1: 2.40144	Sterimol/B2: 2.44421	Sterimol/B3: 4.46767
Sterimol/B4: 4.50843	Sterimol/L: 12.1528

Surface and Volume Properties
Accessible surface: 362.587	Positive charged surface: 279.846	Negative charged surface: 82.741	Volume: 157.875
Hydrophobic surface: 246.677	Hydrophilic surface: 115.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.