MMsINC Database Search


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MMsINC code: MMs00257788

Type: Neutral
Formula: C₁₉H₂₄O₆

SMILES:

o1c2c(cc(OCC(=O)C(C)(C)C)cc2)c(C(OCCOC)=O)c1C

InChI:

InChI=1/C19H24O6/c1-12-17(18(21)23-9-8-22-5)14-10-13(6-7-15(14)25-12)24-11-16(20)19(2,3)4/h6-7,10H,8-9,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5519 kcal/mol

Physical Properties
Molecular Weight: 348.395 g/mol	logS: -4.66237	SlogP: 3.53842	Reactive groups: 1

Topological Properties
Globularity: 0.0510302	Sterimol/B1: 2.57491	Sterimol/B2: 3.69643	Sterimol/B3: 4.1429
Sterimol/B4: 8.14636	Sterimol/L: 18.1908

Surface and Volume Properties
Accessible surface: 662.376	Positive charged surface: 439.28	Negative charged surface: 217.561	Volume: 340.375
Hydrophobic surface: 524.897	Hydrophilic surface: 137.479

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

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.