MMsINC Database Search


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MMsINC code: MMs00424755

Type: Neutral
Formula: C₁₂H₁₄O₃

SMILES:

O(C)c1c(cc(cc1OC)C=O)CC=C

InChI:

InChI=1/C12H14O3/c1-4-5-10-6-9(8-13)7-11(14-2)12(10)15-3/h4,6-8H,1,5H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6034 kcal/mol

Physical Properties
Molecular Weight: 206.241 g/mol	logS: -2.64991	SlogP: 2.24477	Reactive groups: 1

Topological Properties
Globularity: 0.123717	Sterimol/B1: 2.69741	Sterimol/B2: 3.9796	Sterimol/B3: 4.55465
Sterimol/B4: 6.34797	Sterimol/L: 12.0043

Surface and Volume Properties
Accessible surface: 434.363	Positive charged surface: 319.617	Negative charged surface: 114.746	Volume: 208.875
Hydrophobic surface: 314.389	Hydrophilic surface: 119.974

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.