MMsINC Database Search


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MMsINC code: MMs02432481

Type: Ionized
Formula: C₁₇H₁₃O₄-

SMILES:

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

InChI:

InChI=1/C17H14O4/c18-15(12-11-13-7-3-1-4-8-13)21-16(17(19)20)14-9-5-2-6-10-14/h1-12,16H,(H,19,20)/p-1/b12-11-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5935 kcal/mol

Physical Properties
Molecular Weight: 281.287 g/mol	logS: -4.29662	SlogP: 1.8297	Reactive groups: 0

Topological Properties
Globularity: 0.0670826	Sterimol/B1: 3.38455	Sterimol/B2: 3.41376	Sterimol/B3: 3.75333
Sterimol/B4: 5.58562	Sterimol/L: 16.293

Surface and Volume Properties
Accessible surface: 515.686	Positive charged surface: 257.066	Negative charged surface: 258.619	Volume: 270.25
Hydrophobic surface: 423.63	Hydrophilic surface: 92.056

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

search links for this molecule:

Parent related molecule:

MMs02432480
NCID-ZINC05048069