MMsINC Database Search


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MMsINC code: MMs03101621

Type: Ionized
Formula: C₂₁H₃₇O₄-

SMILES:

O=C1CCC(CCC(O)(CCCCC)C)C1CCCCCCC(=O)[O-]

InChI:

InChI=1/C21H38O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h17-18,25H,3-16H2,1-2H3,(H,23,24)/p-1/t17-,18+,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7127 kcal/mol

Physical Properties
Molecular Weight: 353.523 g/mol	logS: -4.67749	SlogP: 3.7837	Reactive groups: 0

Topological Properties
Globularity: 0.028801	Sterimol/B1: 3.19896	Sterimol/B2: 3.64601	Sterimol/B3: 4.37636
Sterimol/B4: 7.73019	Sterimol/L: 23.4239

Surface and Volume Properties
Accessible surface: 716.578	Positive charged surface: 523.565	Negative charged surface: 193.013	Volume: 386
Hydrophobic surface: 517.183	Hydrophilic surface: 199.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03101620
PUBCHEM-ZINC04212836