MMsINC Database Search


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MMsINC code: MMs00855704

Type: Neutral
Formula: C₂₅H₂₀O₅

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(O)=O)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C25H20O5/c1-16-21-12-11-20(29-15-18-7-9-19(10-8-18)24(26)27)14-23(21)30-25(28)22(16)13-17-5-3-2-4-6-17/h2-12,14H,13,15H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.86 kcal/mol

Physical Properties
Molecular Weight: 400.43 g/mol	logS: -6.72804	SlogP: 5.16537	Reactive groups: 0

Topological Properties
Globularity: 0.0538938	Sterimol/B1: 2.20106	Sterimol/B2: 4.02182	Sterimol/B3: 4.75125
Sterimol/B4: 7.00881	Sterimol/L: 21.2132

Surface and Volume Properties
Accessible surface: 678.28	Positive charged surface: 369.218	Negative charged surface: 309.063	Volume: 377.375
Hydrophobic surface: 523.267	Hydrophilic surface: 155.013

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00855705
CHEMDIV-ZINC00622142