MMsINC Database Search


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MMsINC code: MMs02901986

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O(CC)C(=O)\C=C\c1ccc(cc1)\C=C\C(OCC)=O

InChI:

InChI=1/C16H18O4/c1-3-19-15(17)11-9-13-5-7-14(8-6-13)10-12-16(18)20-4-2/h5-12H,3-4H2,1-2H3/b11-9+,12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0181 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -3.8144	SlogP: 2.8392	Reactive groups: 0

Topological Properties
Globularity: 0.00584641	Sterimol/B1: 2.01717	Sterimol/B2: 2.37543	Sterimol/B3: 2.37655
Sterimol/B4: 7.30866	Sterimol/L: 20.5489

Surface and Volume Properties
Accessible surface: 579.751	Positive charged surface: 345.51	Negative charged surface: 234.242	Volume: 277.375
Hydrophobic surface: 443.564	Hydrophilic surface: 136.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.