MMsINC Database Search


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MMsINC code: MMs02344668

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])c1cc(C)c(NC)c(c1)C

InChI:

InChI=1/C10H13NO2/c1-6-4-8(10(12)13)5-7(2)9(6)11-3/h4-5,11H,1-3H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4703 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -1.73213	SlogP: 0.70864	Reactive groups: 0

Topological Properties
Globularity: 0.0447279	Sterimol/B1: 2.11016	Sterimol/B2: 2.49182	Sterimol/B3: 2.8208
Sterimol/B4: 7.42594	Sterimol/L: 11.7147

Surface and Volume Properties
Accessible surface: 376.512	Positive charged surface: 227.952	Negative charged surface: 148.56	Volume: 179.625
Hydrophobic surface: 275.927	Hydrophilic surface: 100.585

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:

MMs02344667
NCID-ZINC01719545