MMsINC Database Search


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MMsINC code: MMs02381781

Type: Neutral
Formula: C₂₀H₂₆O₆

SMILES:

O1c2c(OC1)cc1CC(C)C(C(OCCC)=O)C(c1c2)C(OCCC)=O

InChI:

InChI=1/C20H26O6/c1-4-6-23-19(21)17-12(3)8-13-9-15-16(26-11-25-15)10-14(13)18(17)20(22)24-7-5-2/h9-10,12,17-18H,4-8,11H2,1-3H3/t12-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0692 kcal/mol

Physical Properties
Molecular Weight: 362.422 g/mol	logS: -4.09466	SlogP: 3.21367	Reactive groups: 0

Topological Properties
Globularity: 0.180043	Sterimol/B1: 2.28411	Sterimol/B2: 3.59207	Sterimol/B3: 5.39664
Sterimol/B4: 10.6305	Sterimol/L: 16.9145

Surface and Volume Properties
Accessible surface: 643.837	Positive charged surface: 479.411	Negative charged surface: 164.426	Volume: 348.5
Hydrophobic surface: 494.954	Hydrophilic surface: 148.883

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.