MMsINC Database Search


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MMsINC code: MMs01079658

Type: Ionized
Formula: C₁₆H₁₃O₃-

SMILES:

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

InChI:

InChI=1/C16H14O3/c1-2-11-7-9-12(10-8-11)15(17)13-5-3-4-6-14(13)16(18)19/h3-10H,2H2,1H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5743 kcal/mol

Physical Properties
Molecular Weight: 253.277 g/mol	logS: -4.67668	SlogP: 1.84347	Reactive groups: 0

Topological Properties
Globularity: 0.120906	Sterimol/B1: 2.45057	Sterimol/B2: 4.22747	Sterimol/B3: 4.43585
Sterimol/B4: 5.58992	Sterimol/L: 14.5035

Surface and Volume Properties
Accessible surface: 471.652	Positive charged surface: 245.779	Negative charged surface: 225.873	Volume: 247.5
Hydrophobic surface: 351.699	Hydrophilic surface: 119.953

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:

MMs01079657
CHEMSTAR-ZINC02004355