MMsINC Database Search


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MMsINC code: MMs00448955

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

OC(C([N+](=O)[O-])(C)C)c1ccccc1

InChI:

InChI=1/C10H13NO3/c1-10(2,11(13)14)9(12)8-6-4-3-5-7-8/h3-7,9,12H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7061 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -2.57103	SlogP: 1.8708	Reactive groups: 1

Topological Properties
Globularity: 0.178701	Sterimol/B1: 3.34196	Sterimol/B2: 3.84708	Sterimol/B3: 3.92165
Sterimol/B4: 3.99346	Sterimol/L: 11.1022

Surface and Volume Properties
Accessible surface: 368.976	Positive charged surface: 191.402	Negative charged surface: 177.574	Volume: 186
Hydrophobic surface: 247.051	Hydrophilic surface: 121.925

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

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Ions/Tautomers related molecules: no related molecules available.