MMsINC Database Search


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MMsINC code: MMs00005780

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1ccc(O)cc1C(=O)CC

InChI:

InChI=1/C9H10O3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,10,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9531 kcal/mol

Physical Properties
Molecular Weight: 166.176 g/mol	logS: -1.17502	SlogP: 1.6905	Reactive groups: 0

Topological Properties
Globularity: 0.0296138	Sterimol/B1: 2.43631	Sterimol/B2: 2.51078	Sterimol/B3: 4.01805
Sterimol/B4: 4.61534	Sterimol/L: 11.2947

Surface and Volume Properties
Accessible surface: 357.318	Positive charged surface: 228.625	Negative charged surface: 128.693	Volume: 159.625
Hydrophobic surface: 214.167	Hydrophilic surface: 143.151

Pharmacophoric Properties
Hydrogen bond donors: 2	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.