MMsINC Database Search


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MMsINC code: MMs02813448

Type: Neutral
Formula: C₂₁H₂₂O₆

SMILES:

Oc1c2c(C(=O)C=C(C(OC(=O)C=C(C)C)CC=C(C)C)C2=O)c(O)cc1

InChI:

InChI=1/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.117 kcal/mol

Physical Properties
Molecular Weight: 370.401 g/mol	logS: -4.85265	SlogP: 3.6375	Reactive groups: 1

Topological Properties
Globularity: 0.151291	Sterimol/B1: 2.46089	Sterimol/B2: 3.5373	Sterimol/B3: 5.42892
Sterimol/B4: 7.93427	Sterimol/L: 16.0504

Surface and Volume Properties
Accessible surface: 619.789	Positive charged surface: 388.701	Negative charged surface: 231.087	Volume: 353.125
Hydrophobic surface: 454.971	Hydrophilic surface: 164.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.