MMsINC Database Search


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MMsINC code: MMs02982153

Type: Neutral
Formula: C₁₀H₁₂N₂O₄

SMILES:

OC(=O)CCNCc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H12N2O4/c13-10(14)5-6-11-7-8-1-3-9(4-2-8)12(15)16/h1-4,11H,5-7H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9537 kcal/mol

Physical Properties
Molecular Weight: 224.216 g/mol	logS: -1.79337	SlogP: 1.4255	Reactive groups: 0

Topological Properties
Globularity: 0.0608211	Sterimol/B1: 2.45478	Sterimol/B2: 2.79911	Sterimol/B3: 3.46909
Sterimol/B4: 4.82066	Sterimol/L: 15.7005

Surface and Volume Properties
Accessible surface: 443.143	Positive charged surface: 241.424	Negative charged surface: 201.719	Volume: 200.375
Hydrophobic surface: 240.806	Hydrophilic surface: 202.337

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.