MMsINC Database Search


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MMsINC code: MMs03319336

Type: Neutral
Formula: C₂₄H₃₈O₄

SMILES:

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

InChI:

InChI=1/C24H38O4/c1-7-19(13-17(3)4)15-27-23(25)21-11-9-10-12-22(21)24(26)28-16-20(8-2)14-18(5)6/h9-12,17-20H,7-8,13-16H2,1-6H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0785 kcal/mol

Physical Properties
Molecular Weight: 390.564 g/mol	logS: -7.7316	SlogP: 6.1448	Reactive groups: 0

Topological Properties
Globularity: 0.0730564	Sterimol/B1: 2.44948	Sterimol/B2: 4.35906	Sterimol/B3: 7.23385
Sterimol/B4: 8.22049	Sterimol/L: 19.1806

Surface and Volume Properties
Accessible surface: 751.556	Positive charged surface: 523.723	Negative charged surface: 227.833	Volume: 425.625
Hydrophobic surface: 591.972	Hydrophilic surface: 159.584

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: 0

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Ions/Tautomers related molecules: no related molecules available.