MMsINC Database Search


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MMsINC code: MMs03236368

Type: Ionized
Formula: C₁₄H₁₉O₄-

SMILES:

O(CCCCCC)c1ccc(cc1)C(O)C(=O)[O-]

InChI:

InChI=1/C14H20O4/c1-2-3-4-5-10-18-12-8-6-11(7-9-12)13(15)14(16)17/h6-9,13,15H,2-5,10H2,1H3,(H,16,17)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4315 kcal/mol

Physical Properties
Molecular Weight: 251.302 g/mol	logS: -3.53721	SlogP: 1.5245	Reactive groups: 0

Topological Properties
Globularity: 0.022562	Sterimol/B1: 2.88462	Sterimol/B2: 3.38227	Sterimol/B3: 3.45027
Sterimol/B4: 4.26898	Sterimol/L: 18.1257

Surface and Volume Properties
Accessible surface: 518.96	Positive charged surface: 339.313	Negative charged surface: 179.647	Volume: 252.5
Hydrophobic surface: 372.867	Hydrophilic surface: 146.093

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

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:

MMs03236367
PUBCHEM-ZINC05308598