MMsINC Database Search


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MMsINC code: MMs02363121

Type: Ionized
Formula: C₁₃H₁₂NO₂-

SMILES:

O=C([O-])C1Cc2c([nH]c3c2cccc3)C1C

InChI:

InChI=1/C13H13NO2/c1-7-9(13(15)16)6-10-8-4-2-3-5-11(8)14-12(7)10/h2-5,7,9,14H,6H2,1H3,(H,15,16)/p-1/t7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8279 kcal/mol

Physical Properties
Molecular Weight: 214.244 g/mol	logS: -2.26114	SlogP: 1.19357	Reactive groups: 0

Topological Properties
Globularity: 0.0640039	Sterimol/B1: 2.3656	Sterimol/B2: 2.47448	Sterimol/B3: 4.06473
Sterimol/B4: 5.46293	Sterimol/L: 13.0598

Surface and Volume Properties
Accessible surface: 411.447	Positive charged surface: 235.991	Negative charged surface: 169.428	Volume: 205.25
Hydrophobic surface: 290.662	Hydrophilic surface: 120.785

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

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:

MMs02363120
NCID-ZINC01753218