MMsINC Database Search


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MMsINC code: MMs02224280

Type: Neutral
Formula: C₁₉H₂₈O₄

SMILES:

O(C(=O)C(CCCCCC)(C(OCC)=O)c1ccccc1)CC

InChI:

InChI=1/C19H28O4/c1-4-7-8-12-15-19(17(20)22-5-2,18(21)23-6-3)16-13-10-9-11-14-16/h9-11,13-14H,4-8,12,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2231 kcal/mol

Physical Properties
Molecular Weight: 320.429 g/mol	logS: -5.5431	SlogP: 4.021	Reactive groups: 0

Topological Properties
Globularity: 0.223931	Sterimol/B1: 3.87202	Sterimol/B2: 5.52408	Sterimol/B3: 5.77938
Sterimol/B4: 5.79941	Sterimol/L: 15.7762

Surface and Volume Properties
Accessible surface: 629.892	Positive charged surface: 446.266	Negative charged surface: 183.626	Volume: 337.25
Hydrophobic surface: 527.21	Hydrophilic surface: 102.682

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.