MMsINC Database Search


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MMsINC code: MMs00760013

Type: Neutral
Formula: C₂₃H₂₂O₆

SMILES:

o1c2c(cc(OC\C=C\C(OCC)=O)cc2)c(C(OCC)=O)c1-c1ccccc1

InChI:

InChI=1/C23H22O6/c1-3-26-20(24)11-8-14-28-17-12-13-19-18(15-17)21(23(25)27-4-2)22(29-19)16-9-6-5-7-10-16/h5-13,15H,3-4,14H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8148 kcal/mol

Physical Properties
Molecular Weight: 394.423 g/mol	logS: -7.22591	SlogP: 4.7746	Reactive groups: 0

Topological Properties
Globularity: 0.0201906	Sterimol/B1: 2.4663	Sterimol/B2: 4.72206	Sterimol/B3: 5.90907
Sterimol/B4: 6.26405	Sterimol/L: 23.0004

Surface and Volume Properties
Accessible surface: 724.434	Positive charged surface: 440.627	Negative charged surface: 278.323	Volume: 377.5
Hydrophobic surface: 570.157	Hydrophilic surface: 154.277

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.