MMsINC Database Search


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MMsINC code: MMs00675470

Type: Neutral
Formula: C₂₁H₂₀O₆

SMILES:

o1c2c(cc(OC(=O)c3ccc(OC)cc3)cc2)c(C(OC(C)C)=O)c1C

InChI:

InChI=1/C21H20O6/c1-12(2)25-21(23)19-13(3)26-18-10-9-16(11-17(18)19)27-20(22)14-5-7-15(24-4)8-6-14/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3264 kcal/mol

Physical Properties
Molecular Weight: 368.385 g/mol	logS: -6.34419	SlogP: 4.53422	Reactive groups: 0

Topological Properties
Globularity: 0.0545166	Sterimol/B1: 3.73571	Sterimol/B2: 3.79988	Sterimol/B3: 4.45297
Sterimol/B4: 7.82007	Sterimol/L: 18.0061

Surface and Volume Properties
Accessible surface: 664.776	Positive charged surface: 404.528	Negative charged surface: 254.381	Volume: 350.75
Hydrophobic surface: 543.104	Hydrophilic surface: 121.672

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.