MMsINC Database Search


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MMsINC code: MMs03040671

Type: Neutral
Formula: C₁₁H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C11H14N2O4/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16/h3-6,10H,2,7,12H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4581 kcal/mol

Physical Properties
Molecular Weight: 238.243 g/mol	logS: -2.63688	SlogP: 1.02767	Reactive groups: 0

Topological Properties
Globularity: 0.0365439	Sterimol/B1: 2.72978	Sterimol/B2: 2.93928	Sterimol/B3: 3.06887
Sterimol/B4: 5.30675	Sterimol/L: 15.8556

Surface and Volume Properties
Accessible surface: 460.618	Positive charged surface: 254.463	Negative charged surface: 206.156	Volume: 219.25
Hydrophobic surface: 277.058	Hydrophilic surface: 183.56

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.