MMsINC Database Search


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MMsINC code: MMs02740298

Type: Ionized
Formula: C₁₁H₁₀NO₂-

SMILES:

O=C([O-])Cc1cc2n(c1)C=CC=C2C

InChI:

InChI=1/C11H11NO2/c1-8-3-2-4-12-7-9(5-10(8)12)6-11(13)14/h2-5,7H,6H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5127 kcal/mol

Physical Properties
Molecular Weight: 188.206 g/mol	logS: -1.08409	SlogP: 0.66807	Reactive groups: 0

Topological Properties
Globularity: 0.0549248	Sterimol/B1: 2.00995	Sterimol/B2: 2.7727	Sterimol/B3: 3.37823
Sterimol/B4: 6.77291	Sterimol/L: 11.4586

Surface and Volume Properties
Accessible surface: 391.202	Positive charged surface: 194.33	Negative charged surface: 196.872	Volume: 184.25
Hydrophobic surface: 287.314	Hydrophilic surface: 103.888

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02740297
PUBCHEM-ZINC00873638