MMsINC Database Search


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MMsINC code: MMs02353407

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])c1cc(cc(N)c1C)C

InChI:

InChI=1/C9H11NO2/c1-5-3-7(9(11)12)6(2)8(10)4-5/h3-4H,10H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0888 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.97	SlogP: 0.24914	Reactive groups: 0

Topological Properties
Globularity: 0.0411083	Sterimol/B1: 2.52036	Sterimol/B2: 2.63338	Sterimol/B3: 4.71509
Sterimol/B4: 5.2141	Sterimol/L: 9.77483

Surface and Volume Properties
Accessible surface: 348.658	Positive charged surface: 195.34	Negative charged surface: 153.318	Volume: 161.25
Hydrophobic surface: 216.578	Hydrophilic surface: 132.08

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:

MMs02353406
NCID-ZINC01730502