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MMsINC code: MMs03089950

Type: Neutral
Formula: C₂₀H₃₂O₄

SMILES:

O=C1C=CC(\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/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7914 kcal/mol

Physical Properties
Molecular Weight: 336.472 g/mol	logS: -4.29439	SlogP: 4.2803	Reactive groups: 1

Topological Properties
Globularity: 0.0298098	Sterimol/B1: 3.08545	Sterimol/B2: 3.45562	Sterimol/B3: 3.7654
Sterimol/B4: 9.03741	Sterimol/L: 20.7225

Surface and Volume Properties
Accessible surface: 694.556	Positive charged surface: 502.157	Negative charged surface: 192.398	Volume: 359.5
Hydrophobic surface: 479.972	Hydrophilic surface: 214.584

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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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Ions/Tautomers related molecules

MMs03089951
PUBCHEM-ZINC04096508