MMsINC Database Search


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MMsINC code: MMs03091268

Type: Neutral
Formula: C₂₁H₃₀O₅

SMILES:

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

InChI:

InChI=1/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-15,17,26H,8,10-11H2,1-6H3/t15-,17+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4658 kcal/mol

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

Topological Properties
Globularity: 0.103545	Sterimol/B1: 2.36473	Sterimol/B2: 3.17039	Sterimol/B3: 4.2289
Sterimol/B4: 10.9182	Sterimol/L: 16.5836

Surface and Volume Properties
Accessible surface: 656.092	Positive charged surface: 439.276	Negative charged surface: 216.816	Volume: 366.75
Hydrophobic surface: 502.417	Hydrophilic surface: 153.675

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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