MMsINC Database Search


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MMsINC code: MMs02091527

Type: Neutral
Formula: C₂₃H₁₈O₅

SMILES:

O1c2c(ccc(O)c2)C(=C(c2cc(OC)c(OC)cc2)C1=O)c1ccccc1

InChI:

InChI=1/C23H18O5/c1-26-18-11-8-15(12-20(18)27-2)22-21(14-6-4-3-5-7-14)17-10-9-16(24)13-19(17)28-23(22)25/h3-13,24H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.57 kcal/mol

Physical Properties
Molecular Weight: 374.392 g/mol	logS: -6.06479	SlogP: 4.10479	Reactive groups: 0

Topological Properties
Globularity: 0.144023	Sterimol/B1: 2.50779	Sterimol/B2: 5.28596	Sterimol/B3: 5.87614
Sterimol/B4: 6.07646	Sterimol/L: 16.7323

Surface and Volume Properties
Accessible surface: 608.474	Positive charged surface: 413.36	Negative charged surface: 195.115	Volume: 350.875
Hydrophobic surface: 487.98	Hydrophilic surface: 120.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.