MMsINC Database Search


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MMsINC code: MMs01743942

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C(CC(C(=O)[O-])c1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C13H13NO3/c1-8(15)6-10(13(16)17)11-7-14-12-5-3-2-4-9(11)12/h2-5,7,10,14H,6H2,1H3,(H,16,17)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.709 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.06129	SlogP: 0.9805	Reactive groups: 1

Topological Properties
Globularity: 0.0920465	Sterimol/B1: 2.54916	Sterimol/B2: 3.98647	Sterimol/B3: 4.54659
Sterimol/B4: 5.42621	Sterimol/L: 13.6291

Surface and Volume Properties
Accessible surface: 434.655	Positive charged surface: 222.53	Negative charged surface: 208.26	Volume: 218.125
Hydrophobic surface: 287.702	Hydrophilic surface: 146.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01743941
IBS-ZINC00518057