MMsINC Database Search


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MMsINC code: MMs00284323

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.4075 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -2.88113	SlogP: 2.7324	Reactive groups: 0

Topological Properties
Globularity: 0.0313027	Sterimol/B1: 2.42035	Sterimol/B2: 3.79817	Sterimol/B3: 4.21741
Sterimol/B4: 4.81484	Sterimol/L: 21.1911

Surface and Volume Properties
Accessible surface: 590.761	Positive charged surface: 350.47	Negative charged surface: 240.291	Volume: 279.375
Hydrophobic surface: 338.171	Hydrophilic surface: 252.59

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

MMs00284324
ASINEX-ZINC03057414