MMsINC Database Search


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MMsINC code: MMs00007263

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C(=O)C(O)c1ccccc1)C

InChI:

InChI=1/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5146 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.56407	SlogP: 0.9885	Reactive groups: 0

Topological Properties
Globularity: 0.204946	Sterimol/B1: 2.57498	Sterimol/B2: 2.69021	Sterimol/B3: 4.31267
Sterimol/B4: 5.2192	Sterimol/L: 11.0164

Surface and Volume Properties
Accessible surface: 363.194	Positive charged surface: 230.495	Negative charged surface: 132.699	Volume: 161.375
Hydrophobic surface: 286.142	Hydrophilic surface: 77.052

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.