MMsINC Database Search


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MMsINC code: MMs01601840

Type: Neutral
Formula: C₂₃H₁₈O₅

SMILES:

O1c2c(c3c(cc2)cccc3)C(=CC1=O)COC(=O)c1ccc(cc1)COC

InChI:

InChI=1/C23H18O5/c1-26-13-15-6-8-17(9-7-15)23(25)27-14-18-12-21(24)28-20-11-10-16-4-2-3-5-19(16)22(18)20/h2-12H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.784 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -6.95074	SlogP: 4.412	Reactive groups: 0

Topological Properties
Globularity: 0.0169264	Sterimol/B1: 2.52063	Sterimol/B2: 3.72566	Sterimol/B3: 5.48033
Sterimol/B4: 5.5965	Sterimol/L: 19.4682

Surface and Volume Properties
Accessible surface: 641.319	Positive charged surface: 368.929	Negative charged surface: 263.952	Volume: 351.5
Hydrophobic surface: 519.128	Hydrophilic surface: 122.191

Pharmacophoric Properties
Hydrogen bond donors: 0	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.