MMsINC Database Search


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MMsINC code: MMs02864886

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

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

InChI:

InChI=1/C12H16O3/c1-9(8-13)6-10-4-5-11(14-2)12(7-10)15-3/h4-5,7-9H,6H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3124 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.63691	SlogP: 2.08127	Reactive groups: 1

Topological Properties
Globularity: 0.0813512	Sterimol/B1: 2.39084	Sterimol/B2: 2.40557	Sterimol/B3: 4.0452
Sterimol/B4: 7.09625	Sterimol/L: 13.2072

Surface and Volume Properties
Accessible surface: 434.373	Positive charged surface: 327.057	Negative charged surface: 107.316	Volume: 213.125
Hydrophobic surface: 342.291	Hydrophilic surface: 92.082

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.