MMsINC Database Search


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MMsINC code: MMs02320747

Type: Neutral
Formula: C₈H₈O₃

SMILES:

O(C(=O)C)c1ccccc1O

InChI:

InChI=1/C8H8O3/c1-6(9)11-8-5-3-2-4-7(8)10/h2-5,10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.128 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.37645	SlogP: 1.3175	Reactive groups: 0

Topological Properties
Globularity: 0.0558228	Sterimol/B1: 2.5652	Sterimol/B2: 3.13977	Sterimol/B3: 3.62191
Sterimol/B4: 4.20537	Sterimol/L: 10.925

Surface and Volume Properties
Accessible surface: 342.054	Positive charged surface: 196.638	Negative charged surface: 145.416	Volume: 141.625
Hydrophobic surface: 254.509	Hydrophilic surface: 87.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.