MMsINC Database Search


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MMsINC code: MMs02841194

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O=C(C)c1cc(N(O)C)ccc1

InChI:

InChI=1/C9H11NO2/c1-7(11)8-4-3-5-9(6-8)10(2)12/h3-6,12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5856 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.297	SlogP: 1.7146	Reactive groups: 0

Topological Properties
Globularity: 0.0547244	Sterimol/B1: 2.89471	Sterimol/B2: 2.98314	Sterimol/B3: 3.3834
Sterimol/B4: 5.30441	Sterimol/L: 11.3387

Surface and Volume Properties
Accessible surface: 372.267	Positive charged surface: 237.208	Negative charged surface: 135.06	Volume: 166.25
Hydrophobic surface: 281.245	Hydrophilic surface: 91.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.