MMsINC Database Search


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MMsINC code: MMs03202514

Type: Neutral
Formula: C₂₁H₃₀O₅

SMILES:

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

InChI:

InChI=1/C21H30O5/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/h7-8,14-15,18,26H,9-11H2,1-6H3/t15-,18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5072 kcal/mol

Physical Properties
Molecular Weight: 362.466 g/mol	logS: -4.63302	SlogP: 2.9986	Reactive groups: 1

Topological Properties
Globularity: 0.0903347	Sterimol/B1: 2.43034	Sterimol/B2: 4.78622	Sterimol/B3: 5.28877
Sterimol/B4: 8.30203	Sterimol/L: 16.4326

Surface and Volume Properties
Accessible surface: 656.826	Positive charged surface: 424.586	Negative charged surface: 232.24	Volume: 367.75
Hydrophobic surface: 487.639	Hydrophilic surface: 169.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs03202515
PUBCHEM-ZINC05114401