MMsINC Database Search


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MMsINC code: MMs02476961

Type: Neutral
Formula: C₁₄H₁₉NO₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)CC[N+](=O)[O-]

InChI:

InChI=1/C14H19NO8/c16-7-10-11(17)12(18)13(19)14(23-10)22-9-3-1-8(2-4-9)5-6-15(20)21/h1-4,10-14,16-19H,5-7H2/t10-,11+,12+,13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3912 kcal/mol

Physical Properties
Molecular Weight: 329.305 g/mol	logS: -1.59305	SlogP: -1.31553	Reactive groups: 1

Topological Properties
Globularity: 0.0518452	Sterimol/B1: 2.56213	Sterimol/B2: 2.9838	Sterimol/B3: 3.742
Sterimol/B4: 7.21987	Sterimol/L: 16.3932

Surface and Volume Properties
Accessible surface: 556.405	Positive charged surface: 351.622	Negative charged surface: 204.782	Volume: 283.875
Hydrophobic surface: 293.724	Hydrophilic surface: 262.681

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.