MMsINC Database Search


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MMsINC code: MMs00496396

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C11H14N2O4/c1-2-17-11(14)7-10(12)8-4-3-5-9(6-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2013 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.45733	SlogP: 1.6433	Reactive groups: 1

Topological Properties
Globularity: 0.0702275	Sterimol/B1: 2.19278	Sterimol/B2: 4.22414	Sterimol/B3: 4.41028
Sterimol/B4: 4.44272	Sterimol/L: 15.5271

Surface and Volume Properties
Accessible surface: 460.024	Positive charged surface: 258.072	Negative charged surface: 201.952	Volume: 219.625
Hydrophobic surface: 277.418	Hydrophilic surface: 182.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.