MMsINC Database Search


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MMsINC code: MMs02315268

Type: Neutral
Formula: C₈H₁₀O₄

SMILES:

O(C)c1cc(O)cc(OC)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8944 kcal/mol

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

Topological Properties
Globularity: 0.0283271	Sterimol/B1: 2.29492	Sterimol/B2: 2.44268	Sterimol/B3: 3.94622
Sterimol/B4: 5.11636	Sterimol/L: 11.8581

Surface and Volume Properties
Accessible surface: 364.549	Positive charged surface: 284.886	Negative charged surface: 79.6628	Volume: 156
Hydrophobic surface: 248.432	Hydrophilic surface: 116.117

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.