MMsINC Database Search


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MMsINC code: MMs02276068

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

Oc1c(cccc1[N+](=O)[O-])C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C15H14N2O4/c1-9-5-3-7-12(10(9)2)16-15(19)11-6-4-8-13(14(11)18)17(20)21/h3-8,18H,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.282 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -4.41754	SlogP: 3.16954	Reactive groups: 0

Topological Properties
Globularity: 0.0225469	Sterimol/B1: 2.3771	Sterimol/B2: 3.00157	Sterimol/B3: 3.85153
Sterimol/B4: 5.4601	Sterimol/L: 16.0732

Surface and Volume Properties
Accessible surface: 491.942	Positive charged surface: 252.338	Negative charged surface: 239.604	Volume: 258.625
Hydrophobic surface: 357.774	Hydrophilic surface: 134.168

Pharmacophoric Properties
Hydrogen bond donors: 2	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.