MMsINC Database Search


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MMsINC code: MMs02898707

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C(/C(O)=O)\C

InChI:

InChI=1/C14H18O4/c1-9(2)18-12-6-5-11(8-13(12)17-4)7-10(3)14(15)16/h5-9H,1-4H3,(H,15,16)/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4602 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.63223	SlogP: 2.9703	Reactive groups: 0

Topological Properties
Globularity: 0.0940165	Sterimol/B1: 2.06551	Sterimol/B2: 2.92812	Sterimol/B3: 4.88905
Sterimol/B4: 7.39777	Sterimol/L: 13.9458

Surface and Volume Properties
Accessible surface: 501.404	Positive charged surface: 357.749	Negative charged surface: 143.655	Volume: 249.5
Hydrophobic surface: 374.069	Hydrophilic surface: 127.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.