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MMsINC code: MMs03203221

Type: Neutral
Formula: C₂₁H₃₀O₅

SMILES:

OC1(C(=O)CC=C(C)C)C(CC=C(C)C)C(=O)C(C(=O)C(CC)C)=C1O

InChI:

InChI=1/C21H30O5/c1-7-14(6)18(23)17-19(24)15(10-8-12(2)3)21(26,20(17)25)16(22)11-9-13(4)5/h8-9,14-15,25-26H,7,10-11H2,1-6H3/t14-,15+,21+/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.792 kcal/mol

Physical Properties
Molecular Weight: 362.466 g/mol	logS: -4.42123	SlogP: 3.6254	Reactive groups: 1

Topological Properties
Globularity: 0.119507	Sterimol/B1: 2.47103	Sterimol/B2: 3.89917	Sterimol/B3: 5.58887
Sterimol/B4: 8.01609	Sterimol/L: 16.803

Surface and Volume Properties
Accessible surface: 645.471	Positive charged surface: 415.794	Negative charged surface: 229.677	Volume: 370.5
Hydrophobic surface: 469.624	Hydrophilic surface: 175.847

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03203223
PUBCHEM-ZINC05115034