MMsINC Database Search


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MMsINC code: MMs02988970

Type: Neutral
Formula: C₁₄H₁₆N₂O₅

SMILES:

O(C(=O)C1N(CCC1)C(=O)c1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C14H16N2O5/c1-2-21-14(18)12-7-4-8-15(12)13(17)10-5-3-6-11(9-10)16(19)20/h3,5-6,9,12H,2,4,7-8H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3081 kcal/mol

Physical Properties
Molecular Weight: 292.291 g/mol	logS: -3.50301	SlogP: 1.7625	Reactive groups: 0

Topological Properties
Globularity: 0.0660886	Sterimol/B1: 3.17537	Sterimol/B2: 3.23737	Sterimol/B3: 3.60978
Sterimol/B4: 6.74353	Sterimol/L: 16.27

Surface and Volume Properties
Accessible surface: 516.542	Positive charged surface: 301.771	Negative charged surface: 214.772	Volume: 263.125
Hydrophobic surface: 359.299	Hydrophilic surface: 157.243

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.