MMsINC Database Search


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MMsINC code: MMs03294738

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(C(C)c1ccc(cc1[N+](=O)[O-])C(C)(C)C)C(=O)C

InChI:

InChI=1/C14H19NO4/c1-9(19-10(2)16)12-7-6-11(14(3,4)5)8-13(12)15(17)18/h6-9H,1-5H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4174 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -4.91099	SlogP: 3.6119	Reactive groups: 0

Topological Properties
Globularity: 0.0980618	Sterimol/B1: 2.32853	Sterimol/B2: 3.9719	Sterimol/B3: 5.06355
Sterimol/B4: 5.52656	Sterimol/L: 14.1351

Surface and Volume Properties
Accessible surface: 497.219	Positive charged surface: 278.715	Negative charged surface: 218.504	Volume: 256.625
Hydrophobic surface: 323.9	Hydrophilic surface: 173.319

Pharmacophoric Properties
Hydrogen bond donors: 0	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.