MMsINC Database Search


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MMsINC code: MMs01289867

Type: Ionized
Formula: C₁₆H₁₃O₄-

SMILES:

O(C(=O)C)c1ccc(cc1C)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C16H14O4/c1-10-9-14(7-8-15(10)20-11(2)17)12-3-5-13(6-4-12)16(18)19/h3-9H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5128 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -4.5551	SlogP: 1.95082	Reactive groups: 0

Topological Properties
Globularity: 0.0365976	Sterimol/B1: 2.34522	Sterimol/B2: 2.66853	Sterimol/B3: 3.46894
Sterimol/B4: 5.7982	Sterimol/L: 16.6106

Surface and Volume Properties
Accessible surface: 501.328	Positive charged surface: 250.643	Negative charged surface: 245.948	Volume: 256.25
Hydrophobic surface: 372.307	Hydrophilic surface: 129.021

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:

MMs01289866
ENAMINE-ZINC03077421