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PUBCHEM-ZINC05820585

MMsINC code: MMs03399551

Type: Ionized
Formula: C₂₁H₃₄O₄-2

SMILES:

O=C([O-])C1CC(C=CC1CCCCCC)CCCCCCCC(=O)[O-]

InChI:

InChI=1/C21H36O4/c1-2-3-4-9-12-18-15-14-17(16-19(18)21(24)25)11-8-6-5-7-10-13-20(22)23/h14-15,17-19H,2-13,16H2,1H3,(H,22,23)(H,24,25)/p-2/t17-,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1201 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 350.499 g/mol	logS: -6.41899	SlogP: 2.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0193567	Sterimol/B1: 2.47297	Sterimol/B2: 2.70033	Sterimol/B3: 3.27469
Sterimol/B4: 8.98467	Sterimol/L: 24.7104

Surface and Volume Properties
Accessible surface: 713.704	Positive charged surface: 496.347	Negative charged surface: 217.357	Volume: 377.875
Hydrophobic surface: 497.788	Hydrophilic surface: 215.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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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Parent related molecule:

MMs03399550
PUBCHEM-ZINC05820585