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MMsINC code: MMs03202546

Type: Neutral
Formula: C₂₁H₃₆O₅

SMILES:

OC1(C(O)CCC(C)C)C(CCC(C)C)C(=O)C(C(=O)CC(C)C)C1=O

InChI:

InChI=1/C21H36O5/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4/h12-15,17-18,23,26H,7-11H2,1-6H3/t15-,17+,18-,21+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5381 kcal/mol

Physical Properties
Molecular Weight: 368.514 g/mol	logS: -5.54361	SlogP: 2.9502	Reactive groups: 1

Topological Properties
Globularity: 0.0792531	Sterimol/B1: 2.74998	Sterimol/B2: 5.09584	Sterimol/B3: 6.3912
Sterimol/B4: 6.96634	Sterimol/L: 16.7465

Surface and Volume Properties
Accessible surface: 660.565	Positive charged surface: 459.992	Negative charged surface: 200.574	Volume: 383.625
Hydrophobic surface: 427.98	Hydrophilic surface: 232.585

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03202548
PUBCHEM-ZINC05114415