MMsINC Database Search


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MMsINC code: MMs02617257

Type: Neutral
Formula: C₁₂H₁₄N₂O₄

SMILES:

OC(=O)C1NCC(C1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C12H14N2O4/c15-12(16)11-6-9(7-13-11)5-8-1-3-10(4-2-8)14(17)18/h1-4,9,11,13H,5-7H2,(H,15,16)/t9-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0532 kcal/mol

Physical Properties
Molecular Weight: 250.254 g/mol	logS: -2.39986	SlogP: 1.19997	Reactive groups: 0

Topological Properties
Globularity: 0.0806485	Sterimol/B1: 2.46047	Sterimol/B2: 3.4441	Sterimol/B3: 3.9196
Sterimol/B4: 5.0812	Sterimol/L: 15.2204

Surface and Volume Properties
Accessible surface: 455.252	Positive charged surface: 253.971	Negative charged surface: 201.281	Volume: 226.25
Hydrophobic surface: 249.008	Hydrophilic surface: 206.244

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.