MMsINC Database Search


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MMsINC code: MMs00021897

Type: Neutral
Formula: C₉H₁₀O₃

SMILES:

Oc1cc(ccc1O)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7028 kcal/mol

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

Topological Properties
Globularity: 0.0249235	Sterimol/B1: 2.35938	Sterimol/B2: 2.39918	Sterimol/B3: 3.54133
Sterimol/B4: 4.2081	Sterimol/L: 11.8802

Surface and Volume Properties
Accessible surface: 357.853	Positive charged surface: 224.665	Negative charged surface: 133.188	Volume: 158.5
Hydrophobic surface: 208.238	Hydrophilic surface: 149.615

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.