MMsINC Database Search


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MMsINC code: MMs02477241

Type: Neutral
Formula: C₁₉H₂₆O₅

SMILES:

o1c2c(C(OC(=O)C(C)C)C3(C(C(O)CCC3C)C2=O)C)c(c1)C

InChI:

InChI=1/C19H26O5/c1-9(2)18(22)24-17-13-10(3)8-23-16(13)15(21)14-12(20)7-6-11(4)19(14,17)5/h8-9,11-12,14,17,20H,6-7H2,1-5H3/t11-,12+,14-,17-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.538 kcal/mol

Physical Properties
Molecular Weight: 334.412 g/mol	logS: -3.64471	SlogP: 3.53342	Reactive groups: 0

Topological Properties
Globularity: 0.258983	Sterimol/B1: 2.94094	Sterimol/B2: 3.7024	Sterimol/B3: 5.47515
Sterimol/B4: 6.76533	Sterimol/L: 12.8198

Surface and Volume Properties
Accessible surface: 531.715	Positive charged surface: 346.034	Negative charged surface: 185.68	Volume: 322.125
Hydrophobic surface: 377.701	Hydrophilic surface: 154.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.