MMsINC Database Search


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MMsINC code: MMs02369609

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1ccccc1CC(OC)=O

InChI:

InChI=1/C10H12O3/c1-12-9-6-4-3-5-8(9)7-10(11)13-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9023 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.87846	SlogP: 1.41067	Reactive groups: 1

Topological Properties
Globularity: 0.107804	Sterimol/B1: 2.44311	Sterimol/B2: 2.90072	Sterimol/B3: 3.2281
Sterimol/B4: 7.40379	Sterimol/L: 11.9821

Surface and Volume Properties
Accessible surface: 399.416	Positive charged surface: 301.306	Negative charged surface: 98.11	Volume: 180.375
Hydrophobic surface: 359.843	Hydrophilic surface: 39.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.