MMsINC Database Search


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MMsINC code: MMs02371532

Type: Neutral
Formula: C₂₃H₂₆O₆

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(c2ccc(OC)c(OC)c2O)C1C(C=C)(C)C

InChI:

InChI=1/C23H26O6/c1-7-23(2,3)22-18(15-10-11-16(27-5)21(28-6)20(15)25)19(24)14-9-8-13(26-4)12-17(14)29-22/h7-12,18,22,25H,1H2,2-6H3/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.518 kcal/mol

Physical Properties
Molecular Weight: 398.455 g/mol	logS: -4.47727	SlogP: 4.3577	Reactive groups: 0

Topological Properties
Globularity: 0.181946	Sterimol/B1: 2.56598	Sterimol/B2: 4.20996	Sterimol/B3: 4.90344
Sterimol/B4: 9.77	Sterimol/L: 16.4551

Surface and Volume Properties
Accessible surface: 616.135	Positive charged surface: 455.007	Negative charged surface: 161.128	Volume: 375.5
Hydrophobic surface: 478.927	Hydrophilic surface: 137.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.