MMsINC Database Search


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MMsINC code: MMs00282430

Type: Ionized
Formula: C₁₆H₂₁O₃-

SMILES:

O(CCCC)c1ccc(cc1)C1(CCCC1)C(=O)[O-]

InChI:

InChI=1/C16H22O3/c1-2-3-12-19-14-8-6-13(7-9-14)16(15(17)18)10-4-5-11-16/h6-9H,2-5,10-12H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3447 kcal/mol

Physical Properties
Molecular Weight: 261.341 g/mol	logS: -4.10272	SlogP: 2.4272	Reactive groups: 0

Topological Properties
Globularity: 0.050962	Sterimol/B1: 3.65504	Sterimol/B2: 3.78232	Sterimol/B3: 4.56213
Sterimol/B4: 4.79966	Sterimol/L: 16.8037

Surface and Volume Properties
Accessible surface: 524.481	Positive charged surface: 347.883	Negative charged surface: 176.598	Volume: 271.75
Hydrophobic surface: 428.76	Hydrophilic surface: 95.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00282429
ASINEX-ZINC02968307