MMsINC Database Search


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MMsINC code: MMs01103928

Type: Neutral
Formula: C₁₉H₂₄O₅

SMILES:

O1c2c(ccc(OC(CC)C(O)=O)c2)C(C)=C(CCCCC)C1=O

InChI:

InChI=1/C19H24O5/c1-4-6-7-8-15-12(3)14-10-9-13(11-17(14)24-19(15)22)23-16(5-2)18(20)21/h9-11,16H,4-8H2,1-3H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7929 kcal/mol

Physical Properties
Molecular Weight: 332.396 g/mol	logS: -5.75443	SlogP: 4.2014	Reactive groups: 0

Topological Properties
Globularity: 0.0436523	Sterimol/B1: 3.4507	Sterimol/B2: 4.0928	Sterimol/B3: 4.29907
Sterimol/B4: 5.49249	Sterimol/L: 19.1138

Surface and Volume Properties
Accessible surface: 609.719	Positive charged surface: 393.101	Negative charged surface: 216.619	Volume: 327.875
Hydrophobic surface: 422.975	Hydrophilic surface: 186.744

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01103929
CHEMSTAR-ZINC04109585