MMsINC Database Search


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MMsINC code: MMs02131897

Type: Ionized
Formula: C₁₆H₁₃O₄-

SMILES:

O(C(=O)c1ccccc1)c1ccccc1CCC(=O)[O-]

InChI:

InChI=1/C16H14O4/c17-15(18)11-10-12-6-4-5-9-14(12)20-16(19)13-7-2-1-3-8-13/h1-9H,10-11H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.312 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -3.67218	SlogP: 1.58827	Reactive groups: 0

Topological Properties
Globularity: 0.0628657	Sterimol/B1: 2.68068	Sterimol/B2: 3.16	Sterimol/B3: 4.69633
Sterimol/B4: 6.07472	Sterimol/L: 14.0221

Surface and Volume Properties
Accessible surface: 478.81	Positive charged surface: 238.858	Negative charged surface: 239.952	Volume: 256.75
Hydrophobic surface: 366.464	Hydrophilic surface: 112.346

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:

MMs02131896
MAYBRIDGE-ZINC00101928