MMsINC Database Search


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MMsINC code: MMs00721457

Type: Neutral
Formula: C₂₄H₁₈O₄

SMILES:

O1C(=C\C(=C/c2cc(OC)c(O)cc2)\C1=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H18O4/c1-27-23-14-16(7-12-21(23)25)13-20-15-22(28-24(20)26)19-10-8-18(9-11-19)17-5-3-2-4-6-17/h2-15,25H,1H3/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.489 kcal/mol

Physical Properties
Molecular Weight: 370.404 g/mol	logS: -7.20515	SlogP: 5.0491	Reactive groups: 0

Topological Properties
Globularity: 0.0143777	Sterimol/B1: 2.33028	Sterimol/B2: 4.1805	Sterimol/B3: 4.76772
Sterimol/B4: 6.71924	Sterimol/L: 20.5315

Surface and Volume Properties
Accessible surface: 651.169	Positive charged surface: 356.679	Negative charged surface: 283.11	Volume: 354.875
Hydrophobic surface: 530.305	Hydrophilic surface: 120.864

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.