MMsINC Database Search


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MMsINC code: MMs00023111

Type: Neutral
Formula: C₂₃H₁₈O₄

SMILES:

Oc1c(CC=C)c(O)c(cc1C(=O)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H18O4/c1-2-9-17-22(26)18(20(24)15-10-5-3-6-11-15)14-19(23(17)27)21(25)16-12-7-4-8-13-16/h2-8,10-14,26-27H,1,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.612 kcal/mol

Physical Properties
Molecular Weight: 358.393 g/mol	logS: -5.96476	SlogP: 4.28827	Reactive groups: 0

Topological Properties
Globularity: 0.118467	Sterimol/B1: 2.097	Sterimol/B2: 3.568	Sterimol/B3: 4.60877
Sterimol/B4: 9.1752	Sterimol/L: 16.7142

Surface and Volume Properties
Accessible surface: 621.319	Positive charged surface: 332.1	Negative charged surface: 289.218	Volume: 347.75
Hydrophobic surface: 455.67	Hydrophilic surface: 165.649

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.