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CHEMBRIDGE-ZINC00301413

MMsINC code: MMs00603976

Type: Ionized
Formula: C₁₀H₁₃NO₂

SMILES:

O=C([O-])c1cc([N+](C)(C)C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4895 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.41176	SlogP: 0.2468	Reactive groups: 0

Topological Properties
Globularity: 0.147509	Sterimol/B1: 3.4807	Sterimol/B2: 3.61742	Sterimol/B3: 3.61856
Sterimol/B4: 5.48605	Sterimol/L: 11.3763

Surface and Volume Properties
Accessible surface: 379.413	Positive charged surface: 254.342	Negative charged surface: 125.07	Volume: 185.5
Hydrophobic surface: 240.095	Hydrophilic surface: 139.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00603975
CHEMBRIDGE-ZINC00301413