MMsINC Database Search


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MMsINC code: MMs02439093

Type: Neutral
Formula: C₁₉H₂₆O₆

SMILES:

O1C2C(C(=C)C1=O)C(OC(=O)C(C)=C)C(C(CCCO)C)=C(C2)CO

InChI:

InChI=1/C19H26O6/c1-10(2)18(22)25-17-15(11(3)6-5-7-20)13(9-21)8-14-16(17)12(4)19(23)24-14/h11,14,16-17,20-21H,1,4-9H2,2-3H3/t11-,14-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.75 kcal/mol

Physical Properties
Molecular Weight: 350.411 g/mol	logS: -2.28256	SlogP: 1.6733	Reactive groups: 0

Topological Properties
Globularity: 0.210042	Sterimol/B1: 3.05924	Sterimol/B2: 5.08438	Sterimol/B3: 5.72867
Sterimol/B4: 6.20928	Sterimol/L: 14.7588

Surface and Volume Properties
Accessible surface: 592.341	Positive charged surface: 380.265	Negative charged surface: 212.076	Volume: 335.5
Hydrophobic surface: 324.353	Hydrophilic surface: 267.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.