MMsINC Database Search


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MMsINC code: MMs02091551

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

O(C)c1ccc(C(=O)C)c(O)c1O

InChI:

InChI=1/C9H10O4/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-4,11-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6957 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.02363	SlogP: 1.309	Reactive groups: 0

Topological Properties
Globularity: 0.030637	Sterimol/B1: 2.24247	Sterimol/B2: 2.49938	Sterimol/B3: 2.51597
Sterimol/B4: 5.63142	Sterimol/L: 11.9923

Surface and Volume Properties
Accessible surface: 367.853	Positive charged surface: 253.323	Negative charged surface: 114.531	Volume: 166
Hydrophobic surface: 237.039	Hydrophilic surface: 130.814

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.