MMsINC Database Search


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MMsINC code: MMs01413981

Type: Neutral
Formula: C₁₈H₁₆O₄

SMILES:

O(C)c1ccc(cc1)\C=C\C(OCC(=O)c1ccccc1)=O

InChI:

InChI=1/C18H16O4/c1-21-16-10-7-14(8-11-16)9-12-18(20)22-13-17(19)15-5-3-2-4-6-15/h2-12H,13H2,1H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4728 kcal/mol

Physical Properties
Molecular Weight: 296.322 g/mol	logS: -4.42206	SlogP: 3.1345	Reactive groups: 0

Topological Properties
Globularity: 0.00289848	Sterimol/B1: 2.37528	Sterimol/B2: 2.37808	Sterimol/B3: 2.49622
Sterimol/B4: 6.0781	Sterimol/L: 20.5424

Surface and Volume Properties
Accessible surface: 582.844	Positive charged surface: 333.535	Negative charged surface: 249.309	Volume: 290.25
Hydrophobic surface: 488.956	Hydrophilic surface: 93.888

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.