MMsINC Database Search


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MMsINC code: MMs00051541

Type: Neutral
Formula: C₉H₁₀O₄

SMILES:

O(C)c1cc(O)cc(OC)c1C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3334 kcal/mol

Physical Properties
Molecular Weight: 182.175 g/mol	logS: -1.1298	SlogP: 1.2219	Reactive groups: 1

Topological Properties
Globularity: 0.0257903	Sterimol/B1: 2.34226	Sterimol/B2: 2.40695	Sterimol/B3: 4.60836
Sterimol/B4: 5.10868	Sterimol/L: 11.8838

Surface and Volume Properties
Accessible surface: 376.456	Positive charged surface: 296.895	Negative charged surface: 79.5605	Volume: 168.375
Hydrophobic surface: 259.691	Hydrophilic surface: 116.765

Pharmacophoric Properties
Hydrogen bond donors: 1	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.