MMsINC Database Search


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MMsINC code: MMs02251285

Type: Neutral
Formula: C₁₂H₁₆O₃

SMILES:

O(C)c1c(cccc1OC)C(O)CC=C

InChI:

InChI=1/C12H16O3/c1-4-6-10(13)9-7-5-8-11(14-2)12(9)15-3/h4-5,7-8,10,13H,1,6H2,2-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1726 kcal/mol

Physical Properties
Molecular Weight: 208.257 g/mol	logS: -1.94826	SlogP: 2.4088	Reactive groups: 0

Topological Properties
Globularity: 0.0931641	Sterimol/B1: 2.21274	Sterimol/B2: 4.17119	Sterimol/B3: 4.83832
Sterimol/B4: 5.02625	Sterimol/L: 13.7836

Surface and Volume Properties
Accessible surface: 442.673	Positive charged surface: 309.228	Negative charged surface: 133.444	Volume: 215.875
Hydrophobic surface: 346.852	Hydrophilic surface: 95.821

Pharmacophoric Properties
Hydrogen bond donors: 1	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.