MMsINC Database Search


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MMsINC code: MMs02632902

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NC(CC)C

InChI:

InChI=1/C12H16N2O4/c1-4-8(2)13-12(15)9-5-6-11(18-3)10(7-9)14(16)17/h5-8H,4H2,1-3H3,(H,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8711 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -3.22781	SlogP: 2.1317	Reactive groups: 0

Topological Properties
Globularity: 0.0773016	Sterimol/B1: 2.23789	Sterimol/B2: 2.53734	Sterimol/B3: 5.26447
Sterimol/B4: 6.56008	Sterimol/L: 14.0508

Surface and Volume Properties
Accessible surface: 479.504	Positive charged surface: 294.632	Negative charged surface: 184.872	Volume: 235.875
Hydrophobic surface: 326.174	Hydrophilic surface: 153.33

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.