MMsINC Database Search


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MMsINC code: MMs00702318

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

O1c2c(ccc(OC\C=C\c3ccccc3)c2C)C(C)=C(CC(O)=O)C1=O

InChI:

InChI=1/C22H20O5/c1-14-17-10-11-19(26-12-6-9-16-7-4-3-5-8-16)15(2)21(17)27-22(25)18(14)13-20(23)24/h3-11H,12-13H2,1-2H3,(H,23,24)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0293 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -5.47332	SlogP: 4.25442	Reactive groups: 0

Topological Properties
Globularity: 0.0273992	Sterimol/B1: 2.04406	Sterimol/B2: 2.37241	Sterimol/B3: 4.48364
Sterimol/B4: 6.63312	Sterimol/L: 21.1533

Surface and Volume Properties
Accessible surface: 643.934	Positive charged surface: 374.425	Negative charged surface: 269.509	Volume: 348.25
Hydrophobic surface: 489.236	Hydrophilic surface: 154.698

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

MMs00702319
CHEMBRIDGE-ZINC02096362