MMsINC Database Search


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MMsINC code: MMs02324967

Type: Ionized
Formula: C₁₂H₂₃O₃-

SMILES:

O(C(CC(CC(C)(C)C)C)CC(=O)[O-])C

InChI:

InChI=1/C12H24O3/c1-9(8-12(2,3)4)6-10(15-5)7-11(13)14/h9-10H,6-8H2,1-5H3,(H,13,14)/p-1/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.743 kcal/mol

Physical Properties
Molecular Weight: 215.313 g/mol	logS: -3.49169	SlogP: 1.6038	Reactive groups: 0

Topological Properties
Globularity: 0.164045	Sterimol/B1: 2.08773	Sterimol/B2: 3.61554	Sterimol/B3: 5.17802
Sterimol/B4: 5.58907	Sterimol/L: 12.5816

Surface and Volume Properties
Accessible surface: 455.967	Positive charged surface: 317.475	Negative charged surface: 138.492	Volume: 239.625
Hydrophobic surface: 304.037	Hydrophilic surface: 151.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02324966
NCID-ZINC01693474