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MMsINC code: MMs02283465

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])C(CC)c1ccc(N)cc1

InChI:

InChI=1/C10H13NO2/c1-2-9(10(12)13)7-3-5-8(11)6-4-7/h3-6,9H,2,11H2,1H3,(H,12,13)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0308 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -2.11407	SlogP: 0.5123	Reactive groups: 0

Topological Properties
Globularity: 0.122479	Sterimol/B1: 2.44111	Sterimol/B2: 3.72456	Sterimol/B3: 3.75255
Sterimol/B4: 5.30957	Sterimol/L: 11.8428

Surface and Volume Properties
Accessible surface: 384.44	Positive charged surface: 230.537	Negative charged surface: 153.903	Volume: 179.625
Hydrophobic surface: 228.018	Hydrophilic surface: 156.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02283464
NCID-ZINC01641465