MMsINC Database Search


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MMsINC code: MMs02187957

Type: Neutral
Formula: C₇H₈O₄

SMILES:

O(C)c1c(O)cc(O)cc1O

InChI:

InChI=1/C7H8O4/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3,8-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0466 kcal/mol

Physical Properties
Molecular Weight: 156.137 g/mol	logS: -0.34941	SlogP: 0.812	Reactive groups: 0

Topological Properties
Globularity: 0.0567312	Sterimol/B1: 2.19973	Sterimol/B2: 2.84666	Sterimol/B3: 4.11205
Sterimol/B4: 4.1707	Sterimol/L: 10.6705

Surface and Volume Properties
Accessible surface: 326.26	Positive charged surface: 228.67	Negative charged surface: 97.5904	Volume: 137.5
Hydrophobic surface: 178.413	Hydrophilic surface: 147.847

Pharmacophoric Properties
Hydrogen bond donors: 3	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.