MMsINC Database Search


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MMsINC code: MMs00771048

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

O1c2c(C=CC1=O)cc1c(occ1-c1cc(OC)ccc1)c2

InChI:

InChI=1/C18H12O4/c1-20-13-4-2-3-11(7-13)15-10-21-17-9-16-12(8-14(15)17)5-6-18(19)22-16/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5954 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -6.69309	SlogP: 4.0406	Reactive groups: 0

Topological Properties
Globularity: 0.042205	Sterimol/B1: 2.1546	Sterimol/B2: 3.88208	Sterimol/B3: 4.44961
Sterimol/B4: 5.27385	Sterimol/L: 16.9853

Surface and Volume Properties
Accessible surface: 516.072	Positive charged surface: 287.795	Negative charged surface: 222.865	Volume: 269
Hydrophobic surface: 425.097	Hydrophilic surface: 90.975

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.