MMsINC Database Search


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MMsINC code: MMs02310130

Type: Ionized
Formula: C₁₉H₁₇O₄-

SMILES:

O(C(=O)CC(=C(c1ccccc1)c1ccccc1)C(=O)[O-])CC

InChI:

InChI=1/C19H18O4/c1-2-23-17(20)13-16(19(21)22)18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7817 kcal/mol

Physical Properties
Molecular Weight: 309.341 g/mol	logS: -4.52493	SlogP: 2.00889	Reactive groups: 1

Topological Properties
Globularity: 0.150091	Sterimol/B1: 3.68155	Sterimol/B2: 4.20054	Sterimol/B3: 4.41239
Sterimol/B4: 7.52391	Sterimol/L: 14.1792

Surface and Volume Properties
Accessible surface: 564.737	Positive charged surface: 328.2	Negative charged surface: 236.537	Volume: 305.625
Hydrophobic surface: 452.792	Hydrophilic surface: 111.945

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:

MMs02310129
NCID-ZINC01674596