MMsINC Database Search


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MMsINC code: MMs00287028

Type: Neutral
Formula: C₁₅H₁₈N₂O₅

SMILES:

OC(=O)CCCCCNC(=O)\C=C\c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H18N2O5/c18-14(16-11-5-1-2-8-15(19)20)10-9-12-6-3-4-7-13(12)17(21)22/h3-4,6-7,9-10H,1-2,5,8,11H2,(H,16,18)(H,19,20)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4136 kcal/mol

Physical Properties
Molecular Weight: 306.318 g/mol	logS: -3.31013	SlogP: 2.3692	Reactive groups: 0

Topological Properties
Globularity: 0.00903985	Sterimol/B1: 2.512	Sterimol/B2: 2.56185	Sterimol/B3: 2.73087
Sterimol/B4: 6.71036	Sterimol/L: 20.3587

Surface and Volume Properties
Accessible surface: 586.31	Positive charged surface: 329.916	Negative charged surface: 256.394	Volume: 282.875
Hydrophobic surface: 359.708	Hydrophilic surface: 226.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs00287029
ASINEX-ZINC03151905