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NCID-ZINC01690258

MMsINC code: MMs02322586

Type: Ionized
Formula: C₉H₁₂NO+

SMILES:

O=C(C[NH3+])c1ccccc1C

InChI:

InChI=1/C9H11NO/c1-7-4-2-3-5-8(7)9(11)6-10/h2-5H,6,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0856 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.201 g/mol	logS: -1.83068	SlogP: 0.41962	Reactive groups: 0

Topological Properties
Globularity: 0.049128	Sterimol/B1: 2.06894	Sterimol/B2: 2.69442	Sterimol/B3: 2.80278
Sterimol/B4: 6.72508	Sterimol/L: 11.1062

Surface and Volume Properties
Accessible surface: 354.627	Positive charged surface: 245.274	Negative charged surface: 109.353	Volume: 160.75
Hydrophobic surface: 252.218	Hydrophilic surface: 102.409

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

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Parent related molecule:

MMs02322585
NCID-ZINC01690258