MMsINC Database Search


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MMsINC code: MMs01429517

Type: Neutral
Formula: C₂₁H₁₈O₆

SMILES:

o1c(ccc1COC(=O)C(O)(c1ccccc1)c1ccccc1)C(OC)=O

InChI:

InChI=1/C21H18O6/c1-25-19(22)18-13-12-17(27-18)14-26-20(23)21(24,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13,24H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.577 kcal/mol

Physical Properties
Molecular Weight: 366.369 g/mol	logS: -5.38609	SlogP: 3.6234	Reactive groups: 0

Topological Properties
Globularity: 0.0853292	Sterimol/B1: 3.53644	Sterimol/B2: 4.21955	Sterimol/B3: 5.12001
Sterimol/B4: 6.60344	Sterimol/L: 17.9595

Surface and Volume Properties
Accessible surface: 647.135	Positive charged surface: 386.725	Negative charged surface: 260.41	Volume: 339.875
Hydrophobic surface: 535.363	Hydrophilic surface: 111.772

Pharmacophoric Properties
Hydrogen bond donors: 1	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.