MMsINC Database Search


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MMsINC code: MMs03202445

Type: Neutral
Formula: C₂₁H₃₀O₅

SMILES:

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

InChI:

InChI=1/C21H30O5/c1-12(2)7-8-15-18(23)16(11-17(22)14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14-16,26H,8,10-11H2,1-6H3/t15-,16+,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6431 kcal/mol

Physical Properties
Molecular Weight: 362.466 g/mol	logS: -3.68627	SlogP: 2.9986	Reactive groups: 1

Topological Properties
Globularity: 0.0971334	Sterimol/B1: 2.24686	Sterimol/B2: 3.67434	Sterimol/B3: 5.73724
Sterimol/B4: 8.9728	Sterimol/L: 16.8387

Surface and Volume Properties
Accessible surface: 654.071	Positive charged surface: 441.618	Negative charged surface: 212.454	Volume: 369.625
Hydrophobic surface: 505.914	Hydrophilic surface: 148.157

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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