MMsINC Database Search


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MMsINC code: MMs02220415

Type: Ionized
Formula: C₂₁H₁₅O₄-

SMILES:

O(C(c1ccccc1)c1ccccc1)C(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H16O4/c22-20(23)17-13-7-8-14-18(17)21(24)25-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.533 kcal/mol

Physical Properties
Molecular Weight: 331.347 g/mol	logS: -5.53226	SlogP: 3.092	Reactive groups: 0

Topological Properties
Globularity: 0.126432	Sterimol/B1: 2.54051	Sterimol/B2: 3.70799	Sterimol/B3: 4.48105
Sterimol/B4: 9.61027	Sterimol/L: 14.2141

Surface and Volume Properties
Accessible surface: 564.261	Positive charged surface: 275.054	Negative charged surface: 289.206	Volume: 321.125
Hydrophobic surface: 478.222	Hydrophilic surface: 86.039

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:

MMs02220414
NCID-ZINC01557177