MMsINC Database Search


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MMsINC code: MMs02230617

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])CCCc1ccccc1N

InChI:

InChI=1/C10H13NO2/c11-9-6-2-1-4-8(9)5-3-7-10(12)13/h1-2,4,6H,3,5,7,11H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4638 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -1.48077	SlogP: 0.34137	Reactive groups: 0

Topological Properties
Globularity: 0.0896005	Sterimol/B1: 2.44423	Sterimol/B2: 3.27215	Sterimol/B3: 3.6859
Sterimol/B4: 5.87383	Sterimol/L: 13.1329

Surface and Volume Properties
Accessible surface: 388.311	Positive charged surface: 226.931	Negative charged surface: 161.38	Volume: 178.125
Hydrophobic surface: 240.722	Hydrophilic surface: 147.589

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:

MMs02230616
NCID-ZINC01570211