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MMsINC code: MMs02429429

Type: Neutral
Formula: C₂₀H₃₂O₄

SMILES:

O=C1CC(\C=C/C(O)CCCCC)C(=C1)CCCCCCC(O)=O

InChI:

InChI=1/C20H32O4/c1-2-3-6-10-18(21)13-12-17-15-19(22)14-16(17)9-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b13-12-/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1352 kcal/mol

Physical Properties
Molecular Weight: 336.472 g/mol	logS: -4.42302	SlogP: 4.4244	Reactive groups: 1

Topological Properties
Globularity: 0.0645578	Sterimol/B1: 2.87505	Sterimol/B2: 3.17617	Sterimol/B3: 5.05903
Sterimol/B4: 10.1351	Sterimol/L: 19.1584

Surface and Volume Properties
Accessible surface: 690.975	Positive charged surface: 499.461	Negative charged surface: 191.514	Volume: 359.375
Hydrophobic surface: 470.001	Hydrophilic surface: 220.974

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02429430
NCID-ZINC05023902