MMsINC Database Search


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MMsINC code: MMs00043811

Type: Neutral
Formula: C₁₄H₂₁NO₃

SMILES:

Oc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C14H21NO3/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(8-9)15(17)18/h7-8,16H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.304 kcal/mol

Physical Properties
Molecular Weight: 251.326 g/mol	logS: -5.53887	SlogP: 3.8954	Reactive groups: 0

Topological Properties
Globularity: 0.14931	Sterimol/B1: 2.4459	Sterimol/B2: 2.91933	Sterimol/B3: 4.85823
Sterimol/B4: 7.54964	Sterimol/L: 11.7968

Surface and Volume Properties
Accessible surface: 463.67	Positive charged surface: 271.411	Negative charged surface: 192.259	Volume: 251.875
Hydrophobic surface: 263.186	Hydrophilic surface: 200.484

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