MMsINC Database Search


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MMsINC code: MMs00728143

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

O(C(=O)CNC(=O)Cc1ccc([N+](=O)[O-])cc1)CC

InChI:

InChI=1/C12H14N2O5/c1-2-19-12(16)8-13-11(15)7-9-3-5-10(6-4-9)14(17)18/h3-6H,2,7-8H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1947 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -3.11809	SlogP: 0.81657	Reactive groups: 1

Topological Properties
Globularity: 0.0468497	Sterimol/B1: 2.31716	Sterimol/B2: 3.58463	Sterimol/B3: 3.7037
Sterimol/B4: 4.40337	Sterimol/L: 18.2823

Surface and Volume Properties
Accessible surface: 509.142	Positive charged surface: 296.882	Negative charged surface: 212.26	Volume: 237.75
Hydrophobic surface: 313.438	Hydrophilic surface: 195.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.