MMsINC Database Search


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MMsINC code: MMs03294248

Type: Ionized
Formula: C₁₅H₁₇O₄-

SMILES:

O(C(CCCC)c1ccccc1)C(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C15H18O4/c1-2-3-9-13(12-7-5-4-6-8-12)19-15(18)11-10-14(16)17/h4-8,10-11,13H,2-3,9H2,1H3,(H,16,17)/p-1/b11-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9659 kcal/mol

Physical Properties
Molecular Weight: 261.297 g/mol	logS: -4.08814	SlogP: 1.8627	Reactive groups: 0

Topological Properties
Globularity: 0.158557	Sterimol/B1: 2.69268	Sterimol/B2: 3.66357	Sterimol/B3: 3.93659
Sterimol/B4: 10.5282	Sterimol/L: 13.5257

Surface and Volume Properties
Accessible surface: 536.703	Positive charged surface: 304.605	Negative charged surface: 232.098	Volume: 262.875
Hydrophobic surface: 370.161	Hydrophilic surface: 166.542

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

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Parent related molecule:

MMs03294247
PUBCHEM-ZINC05514832