MMsINC Database Search


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MMsINC code: MMs00006108

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

O(C)c1cccc(O)c1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6148 kcal/mol

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

Topological Properties
Globularity: 0.0332194	Sterimol/B1: 2.38999	Sterimol/B2: 2.50955	Sterimol/B3: 2.86184
Sterimol/B4: 6.04961	Sterimol/L: 9.6977

Surface and Volume Properties
Accessible surface: 347.768	Positive charged surface: 237.247	Negative charged surface: 110.521	Volume: 158.25
Hydrophobic surface: 276.634	Hydrophilic surface: 71.134

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.