MMsINC Database Search


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MMsINC code: MMs02334139

Type: Neutral
Formula: C₂₄H₃₀O₄

SMILES:

O(C(=O)c1ccccc1-c1ccccc1C(OCC(CC)C)=O)CC(CC)C

InChI:

InChI=1/C24H30O4/c1-5-17(3)15-27-23(25)21-13-9-7-11-19(21)20-12-8-10-14-22(20)24(26)28-16-18(4)6-2/h7-14,17-18H,5-6,15-16H2,1-4H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.792 kcal/mol

Physical Properties
Molecular Weight: 382.5 g/mol	logS: -7.06666	SlogP: 5.7594	Reactive groups: 0

Topological Properties
Globularity: 0.253599	Sterimol/B1: 2.30727	Sterimol/B2: 5.03537	Sterimol/B3: 6.09191
Sterimol/B4: 10.6683	Sterimol/L: 14.3618

Surface and Volume Properties
Accessible surface: 703.433	Positive charged surface: 472.839	Negative charged surface: 229.462	Volume: 397.75
Hydrophobic surface: 597.436	Hydrophilic surface: 105.997

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.