MMsINC Database Search


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MMsINC code: MMs00284324

Type: Ionized
Formula: C₁₄H₁₇N₂O₆-

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)NCCCCCC(=O)[O-]

InChI:

InChI=1/C14H18N2O6/c17-13(18)4-2-1-3-9-15-14(19)22-10-11-5-7-12(8-6-11)16(20)21/h5-8H,1-4,9-10H2,(H,15,19)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.6945 kcal/mol

Physical Properties
Molecular Weight: 309.298 g/mol	logS: -3.14158	SlogP: 1.3977	Reactive groups: 0

Topological Properties
Globularity: 0.0366091	Sterimol/B1: 2.44691	Sterimol/B2: 4.21266	Sterimol/B3: 4.74198
Sterimol/B4: 4.86292	Sterimol/L: 20.5069

Surface and Volume Properties
Accessible surface: 585.315	Positive charged surface: 327.792	Negative charged surface: 257.523	Volume: 278
Hydrophobic surface: 334.255	Hydrophilic surface: 251.06

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

MMs00284323
ASINEX-ZINC03057414