MMsINC Database Search


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MMsINC code: MMs00044589

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

Oc1c(C(=O)C)c(O)ccc1CC

InChI:

InChI=1/C10H12O3/c1-3-7-4-5-8(12)9(6(2)11)10(7)13/h4-5,12-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1406 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.64894	SlogP: 1.86277	Reactive groups: 0

Topological Properties
Globularity: 0.0751187	Sterimol/B1: 2.06232	Sterimol/B2: 3.45192	Sterimol/B3: 3.69336
Sterimol/B4: 5.0473	Sterimol/L: 11.5419

Surface and Volume Properties
Accessible surface: 370.185	Positive charged surface: 238.507	Negative charged surface: 131.679	Volume: 175.5
Hydrophobic surface: 245.722	Hydrophilic surface: 124.463

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.