MMsINC Database Search


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MMsINC code: MMs02422767

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O(C)c1ccccc1\C=C/C(=O)\C=C/c1ccccc1O

InChI:

InChI=1/C18H16O3/c1-21-18-9-5-3-7-15(18)11-13-16(19)12-10-14-6-2-4-8-17(14)20/h2-13,20H,1H3/b12-10-,13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.361 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.15776	SlogP: 3.6965	Reactive groups: 1

Topological Properties
Globularity: 0.286059	Sterimol/B1: 2.60167	Sterimol/B2: 4.3934	Sterimol/B3: 5.80931
Sterimol/B4: 6.47718	Sterimol/L: 12.3182

Surface and Volume Properties
Accessible surface: 516.064	Positive charged surface: 351.433	Negative charged surface: 164.631	Volume: 281.875
Hydrophobic surface: 475.91	Hydrophilic surface: 40.154

Pharmacophoric Properties
Hydrogen bond donors: 1	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.