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MMsINC code: MMs02319466

Type: Ionized
Formula: C₁₀H₁₂NO₂-

SMILES:

O=C([O-])C(Nc1ccccc1)CC

InChI:

InChI=1/C10H13NO2/c1-2-9(10(12)13)11-8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.842 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -1.96661	SlogP: 0.627	Reactive groups: 0

Topological Properties
Globularity: 0.141033	Sterimol/B1: 2.2271	Sterimol/B2: 2.48207	Sterimol/B3: 4.93345
Sterimol/B4: 6.06476	Sterimol/L: 11.4362

Surface and Volume Properties
Accessible surface: 388.838	Positive charged surface: 215.364	Negative charged surface: 173.474	Volume: 182.625
Hydrophobic surface: 278.056	Hydrophilic surface: 110.782

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:

MMs02319465
NCID-ZINC01686570