MMsINC Database Search


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MMsINC code: MMs03806954

Type: Ionized
Formula: C₁₆H₁₃O₄-

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C16H14O4/c17-15(16(18)19)10-12-6-8-14(9-7-12)20-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5876 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -3.82583	SlogP: 1.39347	Reactive groups: 0

Topological Properties
Globularity: 0.0533368	Sterimol/B1: 3.2351	Sterimol/B2: 3.58244	Sterimol/B3: 3.68232
Sterimol/B4: 3.99991	Sterimol/L: 17.9131

Surface and Volume Properties
Accessible surface: 519.5	Positive charged surface: 272.589	Negative charged surface: 246.912	Volume: 257.375
Hydrophobic surface: 379.093	Hydrophilic surface: 140.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03806953
PUBCHEM-ZINC06580259