MMsINC Database Search


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MMsINC code: MMs00738959

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C12H14N2O5/c1-9(15)19-7-6-13-12(16)8-10-2-4-11(5-3-10)14(17)18/h2-5H,6-8H2,1H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9514 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.79824	SlogP: 0.81657	Reactive groups: 0

Topological Properties
Globularity: 0.0443255	Sterimol/B1: 2.18702	Sterimol/B2: 3.22428	Sterimol/B3: 3.55214
Sterimol/B4: 5.29092	Sterimol/L: 17.4294

Surface and Volume Properties
Accessible surface: 511.841	Positive charged surface: 295.55	Negative charged surface: 216.291	Volume: 238.375
Hydrophobic surface: 344.383	Hydrophilic surface: 167.458

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.