MMsINC Database Search


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MMsINC code: MMs00697353

Type: Neutral
Formula: C₁₈H₁₄O₃

SMILES:

O1c2c(ccc(OCC=C)c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C18H14O3/c1-2-10-20-14-8-9-15-16(13-6-4-3-5-7-13)12-18(19)21-17(15)11-14/h2-9,11-12H,1,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5702 kcal/mol

Physical Properties
Molecular Weight: 278.307 g/mol	logS: -5.0951	SlogP: 3.41939	Reactive groups: 0

Topological Properties
Globularity: 0.0478019	Sterimol/B1: 3.09771	Sterimol/B2: 3.3914	Sterimol/B3: 3.66654
Sterimol/B4: 7.6447	Sterimol/L: 15.6413

Surface and Volume Properties
Accessible surface: 520.936	Positive charged surface: 283.784	Negative charged surface: 237.152	Volume: 272.75
Hydrophobic surface: 386.424	Hydrophilic surface: 134.512

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.