MMsINC Database Search


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MMsINC code: MMs00023462

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])CCc1cc(N)ccc1

InChI:

InChI=1/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.2927 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.279	SlogP: -0.04873	Reactive groups: 0

Topological Properties
Globularity: 0.075693	Sterimol/B1: 2.4709	Sterimol/B2: 2.94796	Sterimol/B3: 3.14214
Sterimol/B4: 5.74161	Sterimol/L: 11.4671

Surface and Volume Properties
Accessible surface: 364.634	Positive charged surface: 211.38	Negative charged surface: 153.253	Volume: 162.5
Hydrophobic surface: 201.886	Hydrophilic surface: 162.748

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00023461
ALFAAESAR-ZINC02530711