MMsINC Database Search


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MMsINC code: MMs02324090

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C(OC)C(=O)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2201 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.8558	SlogP: 1.4882	Reactive groups: 0

Topological Properties
Globularity: 0.0442821	Sterimol/B1: 1.969	Sterimol/B2: 2.43865	Sterimol/B3: 3.54272
Sterimol/B4: 5.80751	Sterimol/L: 12.1466

Surface and Volume Properties
Accessible surface: 386.628	Positive charged surface: 256.636	Negative charged surface: 129.992	Volume: 180.375
Hydrophobic surface: 332.274	Hydrophilic surface: 54.354

Pharmacophoric Properties
Hydrogen bond donors: 0	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.