MMsINC Database Search


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MMsINC code: MMs00124870

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

SMILES:

O=C1N(CC(OCC)=O)C(=O)CC1c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H14N2O6/c1-2-22-13(18)8-15-12(17)7-11(14(15)19)9-3-5-10(6-4-9)16(20)21/h3-6,11H,2,7-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0022 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -3.30473	SlogP: 1.0004	Reactive groups: 1

Topological Properties
Globularity: 0.0655274	Sterimol/B1: 2.71748	Sterimol/B2: 3.34645	Sterimol/B3: 4.96711
Sterimol/B4: 4.97004	Sterimol/L: 18.0285

Surface and Volume Properties
Accessible surface: 527.82	Positive charged surface: 281.041	Negative charged surface: 246.78	Volume: 263.125
Hydrophobic surface: 313.573	Hydrophilic surface: 214.247

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.