MMsINC Database Search


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MMsINC code: MMs02202636

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(cc1)C)C(C(OCC)=O)C

InChI:

InChI=1/C13H15NO6/c1-4-19-12(15)9(3)20-13(16)10-6-5-8(2)11(7-10)14(17)18/h5-7,9H,4H2,1-3H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4095 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -3.7799	SlogP: 2.01162	Reactive groups: 0

Topological Properties
Globularity: 0.0426799	Sterimol/B1: 2.87784	Sterimol/B2: 3.62141	Sterimol/B3: 4.345
Sterimol/B4: 4.54202	Sterimol/L: 16.9935

Surface and Volume Properties
Accessible surface: 529.701	Positive charged surface: 294.604	Negative charged surface: 235.097	Volume: 251.375
Hydrophobic surface: 345.809	Hydrophilic surface: 183.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.