MMsINC Database Search


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MMsINC code: MMs02330948

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1cc(C(=O)CC)c(cc1OC)C

InChI:

InChI=1/C12H16O3/c1-5-10(13)9-7-12(15-4)11(14-3)6-8(9)2/h6-7H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2759 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -2.4736	SlogP: 2.60492	Reactive groups: 0

Topological Properties
Globularity: 0.0331535	Sterimol/B1: 2.47907	Sterimol/B2: 2.54161	Sterimol/B3: 4.64739
Sterimol/B4: 6.33813	Sterimol/L: 13.5499

Surface and Volume Properties
Accessible surface: 435.63	Positive charged surface: 335.987	Negative charged surface: 99.6438	Volume: 214.125
Hydrophobic surface: 374.476	Hydrophilic surface: 61.154

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.