MMsINC Database Search


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MMsINC code: MMs00042522

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

O=C(C(NO)(C)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8845 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.83896	SlogP: 1.6267	Reactive groups: 0

Topological Properties
Globularity: 0.139386	Sterimol/B1: 2.60636	Sterimol/B2: 3.08369	Sterimol/B3: 4.06351
Sterimol/B4: 4.92565	Sterimol/L: 11.1646

Surface and Volume Properties
Accessible surface: 380.784	Positive charged surface: 228.718	Negative charged surface: 152.066	Volume: 181.5
Hydrophobic surface: 255.411	Hydrophilic surface: 125.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.