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PUBCHEM-ZINC05523755

MMsINC code: MMs03296883

Type: Ionized
Formula: C₂₀H₂₉O₄-

SMILES:

O=C1C=CC(CCC(=O)CCCCC)C1C\C=C\CCCC(=O)[O-]

InChI:

InChI=1/C20H30O4/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/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/p-1/b7-4+/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5697 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 333.448 g/mol	logS: -3.80933	SlogP: 3.1538	Reactive groups: 1

Topological Properties
Globularity: 0.0274006	Sterimol/B1: 2.95467	Sterimol/B2: 3.46646	Sterimol/B3: 4.46273
Sterimol/B4: 8.61906	Sterimol/L: 21.334

Surface and Volume Properties
Accessible surface: 698.234	Positive charged surface: 467.494	Negative charged surface: 230.74	Volume: 356
Hydrophobic surface: 479.463	Hydrophilic surface: 218.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03296882
PUBCHEM-ZINC05523755