MMsINC Database Search


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MMsINC code: MMs02740332

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

O=C([O-])CCc1nc(ccc1)C

InChI:

InChI=1/C9H11NO2/c1-7-3-2-4-8(10-7)5-6-9(11)12/h2-4H,5-6H2,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.12 kcal/mol

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -0.76629	SlogP: 0.07249	Reactive groups: 0

Topological Properties
Globularity: 0.0805092	Sterimol/B1: 2.45017	Sterimol/B2: 2.97972	Sterimol/B3: 3.06617
Sterimol/B4: 5.96068	Sterimol/L: 11.7054

Surface and Volume Properties
Accessible surface: 372.773	Positive charged surface: 214.182	Negative charged surface: 158.591	Volume: 162
Hydrophobic surface: 266.188	Hydrophilic surface: 106.585

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02740331
PUBCHEM-ZINC00873816