MMsINC Database Search


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MMsINC code: MMs02219753

Type: Neutral
Formula: C₁₂H₁₆NO₄+

SMILES:

O(C(=O)c1cc(C(OC)=O)c([n+](C)c1C)C)C

InChI:

InChI=1/C12H16NO4/c1-7-9(11(14)16-4)6-10(12(15)17-5)8(2)13(7)3/h6H,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6331 kcal/mol

Physical Properties
Molecular Weight: 238.263 g/mol	logS: -1.3866	SlogP: 1.06034	Reactive groups: 0

Topological Properties
Globularity: 0.0321141	Sterimol/B1: 2.50447	Sterimol/B2: 2.58222	Sterimol/B3: 3.28627
Sterimol/B4: 7.42218	Sterimol/L: 11.8672

Surface and Volume Properties
Accessible surface: 461.139	Positive charged surface: 376.27	Negative charged surface: 84.8688	Volume: 228
Hydrophobic surface: 372.291	Hydrophilic surface: 88.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.