MMsINC Database Search


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MMsINC code: MMs02344112

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)CC

InChI:

InChI=1/C12H16O3/c1-4-10(13)7-9-5-6-11(14-2)12(8-9)15-3/h5-6,8H,4,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2583 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.06115	SlogP: 2.22537	Reactive groups: 1

Topological Properties
Globularity: 0.0870696	Sterimol/B1: 2.12493	Sterimol/B2: 3.47214	Sterimol/B3: 4.5404
Sterimol/B4: 6.04661	Sterimol/L: 14.1623

Surface and Volume Properties
Accessible surface: 450.359	Positive charged surface: 354.168	Negative charged surface: 96.1918	Volume: 213.75
Hydrophobic surface: 387.373	Hydrophilic surface: 62.986

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.