MMsINC Database Search


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MMsINC code: MMs02518568

Type: Neutral
Formula: C₂₂H₃₆O₅

SMILES:

O(C(=O)C1(CCCCC1=O)CCC(OCC)=O)C1CC(CCC1C(C)C)C

InChI:

InChI=1/C22H36O5/c1-5-26-20(24)11-13-22(12-7-6-8-19(22)23)21(25)27-18-14-16(4)9-10-17(18)15(2)3/h15-18H,5-14H2,1-4H3/t16-,17+,18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0159 kcal/mol

Physical Properties
Molecular Weight: 380.525 g/mol	logS: -4.94826	SlogP: 4.4632	Reactive groups: 1

Topological Properties
Globularity: 0.292746	Sterimol/B1: 2.41645	Sterimol/B2: 3.98899	Sterimol/B3: 6.69577
Sterimol/B4: 11.3701	Sterimol/L: 13.3839

Surface and Volume Properties
Accessible surface: 669.214	Positive charged surface: 488.884	Negative charged surface: 180.329	Volume: 391.375
Hydrophobic surface: 520.723	Hydrophilic surface: 148.491

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.