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MMsINC code: MMs01207634

Type: Ionized
Formula: C₁₇H₁₉N₂O₄-

SMILES:

O=C([O-])CC(C1CCCCC1)c1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C17H20N2O4/c20-17(21)9-13(11-4-2-1-3-5-11)15-10-18-16-7-6-12(19(22)23)8-14(15)16/h6-8,10-11,13,18H,1-5,9H2,(H,20,21)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4487 kcal/mol

Physical Properties
Molecular Weight: 315.349 g/mol	logS: -5.62753	SlogP: 2.88	Reactive groups: 0

Topological Properties
Globularity: 0.223984	Sterimol/B1: 3.58492	Sterimol/B2: 4.60747	Sterimol/B3: 5.23645
Sterimol/B4: 7.05618	Sterimol/L: 14.0267

Surface and Volume Properties
Accessible surface: 527.713	Positive charged surface: 299.171	Negative charged surface: 227.992	Volume: 293.625
Hydrophobic surface: 330.2	Hydrophilic surface: 197.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs01207633
COMGENEX-ZINC06775470