MMsINC Database Search


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MMsINC code: MMs01295775

Type: Ionized
Formula: C₁₆H₁₃O₄-

SMILES:

O(C)c1ccc(cc1)CC(=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H14O4/c1-20-12-8-6-11(7-9-12)10-15(17)13-4-2-3-5-14(13)16(18)19/h2-9H,10H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4676 kcal/mol

Physical Properties
Molecular Weight: 269.276 g/mol	logS: -3.79939	SlogP: 1.48407	Reactive groups: 0

Topological Properties
Globularity: 0.0365417	Sterimol/B1: 2.77909	Sterimol/B2: 3.44669	Sterimol/B3: 4.40406
Sterimol/B4: 4.48133	Sterimol/L: 16.5092

Surface and Volume Properties
Accessible surface: 491.587	Positive charged surface: 276.394	Negative charged surface: 215.193	Volume: 257
Hydrophobic surface: 389.037	Hydrophilic surface: 102.55

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

search links for this molecule:

Parent related molecule:

MMs01295774
ENAMINE-ZINC03175920