MMsINC Database Search


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MMsINC code: MMs02579226

Type: Ionized
Formula: C₂₁H₁₃O₄-

SMILES:

O1c2c(ccc(c2)C)C(=O)C=C1c1c2c(ccc1)cccc2C(=O)[O-]

InChI:

InChI=1/C21H14O4/c1-12-8-9-14-17(22)11-19(25-18(14)10-12)15-6-2-4-13-5-3-7-16(20(13)15)21(23)24/h2-11H,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.263 kcal/mol

Physical Properties
Molecular Weight: 329.331 g/mol	logS: -7.13014	SlogP: 3.12792	Reactive groups: 1

Topological Properties
Globularity: 0.147941	Sterimol/B1: 2.42331	Sterimol/B2: 4.89056	Sterimol/B3: 5.30633
Sterimol/B4: 7.21247	Sterimol/L: 14.9861

Surface and Volume Properties
Accessible surface: 540.426	Positive charged surface: 265.776	Negative charged surface: 264.52	Volume: 305
Hydrophobic surface: 441.642	Hydrophilic surface: 98.784

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:

MMs02579225
OTAVA-ZINC01993284