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MMsINC code: MMs03810992

Type: Neutral
Formula: C₂₀H₃₂O₄

SMILES:

O=C1CC=C(\C=C/C(O)CCCCC)C1CCCCCCC(O)=O

InChI:

InChI=1/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-14,17-18,21H,2-11,15H2,1H3,(H,23,24)/b14-12-/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3665 kcal/mol

Physical Properties
Molecular Weight: 336.472 g/mol	logS: -4.42942	SlogP: 4.4244	Reactive groups: 0

Topological Properties
Globularity: 0.0572329	Sterimol/B1: 2.30966	Sterimol/B2: 4.28088	Sterimol/B3: 4.68952
Sterimol/B4: 7.8511	Sterimol/L: 21.7947

Surface and Volume Properties
Accessible surface: 689.403	Positive charged surface: 509.221	Negative charged surface: 180.181	Volume: 359.5
Hydrophobic surface: 475.529	Hydrophilic surface: 213.874

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

MMs03810993
PUBCHEM-ZINC06592196