MMsINC Database Search


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MMsINC code: MMs00768772

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

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

InChI:

InChI=1/C19H18O4/c1-3-23-17-11-9-15(10-12-17)18(20)13-6-14-4-7-16(8-5-14)19(21)22-2/h4-13H,3H2,1-2H3/b13-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9853 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -4.72283	SlogP: 3.768	Reactive groups: 1

Topological Properties
Globularity: 0.00455347	Sterimol/B1: 2.3753	Sterimol/B2: 2.37534	Sterimol/B3: 2.95623
Sterimol/B4: 7.65926	Sterimol/L: 18.9347

Surface and Volume Properties
Accessible surface: 597.661	Positive charged surface: 362.224	Negative charged surface: 235.436	Volume: 309
Hydrophobic surface: 490.476	Hydrophilic surface: 107.185

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.