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MMsINC code: MMs00768062

Type: Neutral
Formula: C₁₅H₁₈N₂O₆

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)C1CCCCC1C(O)=O

InChI:

InChI=1/C15H18N2O6/c1-23-13-7-6-9(17(21)22)8-12(13)16-14(18)10-4-2-3-5-11(10)15(19)20/h6-8,10-11H,2-5H2,1H3,(H,16,18)(H,19,20)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6376 kcal/mol

Physical Properties
Molecular Weight: 322.317 g/mol	logS: -3.5192	SlogP: 2.4329	Reactive groups: 0

Topological Properties
Globularity: 0.116296	Sterimol/B1: 2.49593	Sterimol/B2: 3.47144	Sterimol/B3: 4.51736
Sterimol/B4: 8.53124	Sterimol/L: 13.949

Surface and Volume Properties
Accessible surface: 544.204	Positive charged surface: 346.561	Negative charged surface: 197.644	Volume: 282.5
Hydrophobic surface: 358.27	Hydrophilic surface: 185.934

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00768063
CHEMBRIDGE-ZINC04313708