MMsINC Database Search


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MMsINC code: MMs00461304

Type: Neutral
Formula: C₂₀H₃₀O₄

SMILES:

O(C(=O)\C(=C\C)\C)C1C2C(CCC2(O)C(C)C)(C)C(=O)C=C(C1)C

InChI:

InChI=1/C20H30O4/c1-7-14(5)18(22)24-15-10-13(4)11-16(21)19(6)8-9-20(23,12(2)3)17(15)19/h7,11-12,15,17,23H,8-10H2,1-6H3/b14-7+/t15-,17+,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.351 kcal/mol

Physical Properties
Molecular Weight: 334.456 g/mol	logS: -3.15579	SlogP: 3.5869	Reactive groups: 1

Topological Properties
Globularity: 0.166518	Sterimol/B1: 3.3127	Sterimol/B2: 4.26974	Sterimol/B3: 5.78139
Sterimol/B4: 6.5045	Sterimol/L: 13.8761

Surface and Volume Properties
Accessible surface: 559.531	Positive charged surface: 353.01	Negative charged surface: 206.521	Volume: 341.625
Hydrophobic surface: 421.488	Hydrophilic surface: 138.043

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.