MMsINC Database Search


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MMsINC code: MMs02287586

Type: Neutral
Formula: C₂₀H₂₆O₅

SMILES:

O1c2c(c3OC(=O)C=C(c3c(OC(C)C)c2)CCC)C(O)C(C)C1C

InChI:

InChI=1/C20H26O5/c1-6-7-13-8-16(21)25-20-17(13)14(23-10(2)3)9-15-18(20)19(22)11(4)12(5)24-15/h8-12,19,22H,6-7H2,1-5H3/t11-,12-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.916 kcal/mol

Physical Properties
Molecular Weight: 346.423 g/mol	logS: -5.53763	SlogP: 4.1222	Reactive groups: 0

Topological Properties
Globularity: 0.0626969	Sterimol/B1: 2.48442	Sterimol/B2: 4.29822	Sterimol/B3: 5.886
Sterimol/B4: 6.01072	Sterimol/L: 14.9181

Surface and Volume Properties
Accessible surface: 577.418	Positive charged surface: 385.01	Negative charged surface: 192.407	Volume: 339.375
Hydrophobic surface: 380.577	Hydrophilic surface: 196.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.