MMsINC Database Search


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MMsINC code: MMs02810207

Type: Neutral
Formula: C₁₃H₁₄N₂O₅

SMILES:

O(C(=O)C1N(CCC1)C(=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C13H14N2O5/c1-20-13(17)11-3-2-8-14(11)12(16)9-4-6-10(7-5-9)15(18)19/h4-7,11H,2-3,8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.174 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -3.1758	SlogP: 1.3724	Reactive groups: 0

Topological Properties
Globularity: 0.0916131	Sterimol/B1: 2.43428	Sterimol/B2: 2.5431	Sterimol/B3: 4.28091
Sterimol/B4: 6.97795	Sterimol/L: 15.5237

Surface and Volume Properties
Accessible surface: 484.095	Positive charged surface: 287.677	Negative charged surface: 196.418	Volume: 241.875
Hydrophobic surface: 347.373	Hydrophilic surface: 136.722

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.