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MMsINC code: MMs03265470

Type: Tautomer
Formula: C₂₅H₃₆O₅

SMILES:

O=C1CC(CC(=O)C1C(CCC1CCCCC1=O)C1C(=O)CC(CC1=O)(C)C)(C)C

InChI:

InChI=1/C25H36O5/c1-24(2)11-18(27)22(19(28)12-24)16(10-9-15-7-5-6-8-17(15)26)23-20(29)13-25(3,4)14-21(23)30/h15-16,22-23H,5-14H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.543 kcal/mol

Physical Properties
Molecular Weight: 416.558 g/mol	logS: -4.54935	SlogP: 4.2909	Reactive groups: 0

Topological Properties
Globularity: 0.108904	Sterimol/B1: 3.66839	Sterimol/B2: 4.34071	Sterimol/B3: 4.8716
Sterimol/B4: 7.30458	Sterimol/L: 16.0022

Surface and Volume Properties
Accessible surface: 631.182	Positive charged surface: 442.928	Negative charged surface: 188.253	Volume: 409
Hydrophobic surface: 479.307	Hydrophilic surface: 151.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03265467
PUBCHEM-ZINC05423844