MMsINC Database Search


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MMsINC code: MMs00002662

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1cc(O)c(cc1)C(=O)C

InChI:

InChI=1/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0406 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.38558	SlogP: 1.6034	Reactive groups: 0

Topological Properties
Globularity: 0.025136	Sterimol/B1: 2.15522	Sterimol/B2: 2.43122	Sterimol/B3: 2.49356
Sterimol/B4: 5.67167	Sterimol/L: 11.9503

Surface and Volume Properties
Accessible surface: 353.416	Positive charged surface: 236.194	Negative charged surface: 117.223	Volume: 159.625
Hydrophobic surface: 265.419	Hydrophilic surface: 87.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.