MMsINC Database Search


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MMsINC code: MMs02365140

Type: Ionized
Formula: C₁₄H₁₉O₄-

SMILES:

O(C)c1cc(ccc1OC)CCC(CC)C(=O)[O-]

InChI:

InChI=1/C14H20O4/c1-4-11(14(15)16)7-5-10-6-8-12(17-2)13(9-10)18-3/h6,8-9,11H,4-5,7H2,1-3H3,(H,15,16)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5066 kcal/mol

Physical Properties
Molecular Weight: 251.302 g/mol	logS: -2.89109	SlogP: 1.41247	Reactive groups: 0

Topological Properties
Globularity: 0.0601239	Sterimol/B1: 2.24641	Sterimol/B2: 3.53829	Sterimol/B3: 4.86628
Sterimol/B4: 5.89547	Sterimol/L: 15.3045

Surface and Volume Properties
Accessible surface: 515.644	Positive charged surface: 365.23	Negative charged surface: 150.414	Volume: 255.5
Hydrophobic surface: 404.124	Hydrophilic surface: 111.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02365139
NCID-ZINC01756925