MMsINC Database Search


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MMsINC code: MMs02477240

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)=112.013 kcal/mol

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

Topological Properties
Globularity: 0.12419	Sterimol/B1: 3.28986	Sterimol/B2: 3.50141	Sterimol/B3: 3.84871
Sterimol/B4: 7.5558	Sterimol/L: 13.0614

Surface and Volume Properties
Accessible surface: 515.818	Positive charged surface: 332.744	Negative charged surface: 183.074	Volume: 320.75
Hydrophobic surface: 366.914	Hydrophilic surface: 148.904

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.