MMsINC Database Search


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MMsINC code: MMs02692595

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1C)CCC

InChI:

InChI=1/C11H14N2O3/c1-3-4-11(14)12-10-7-9(13(15)16)6-5-8(10)2/h5-7H,3-4H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6511 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.26202	SlogP: 2.64182	Reactive groups: 0

Topological Properties
Globularity: 0.02651	Sterimol/B1: 2.7678	Sterimol/B2: 2.80773	Sterimol/B3: 4.9623
Sterimol/B4: 5.2767	Sterimol/L: 13.4451

Surface and Volume Properties
Accessible surface: 447.929	Positive charged surface: 252.098	Negative charged surface: 195.831	Volume: 211.625
Hydrophobic surface: 309.261	Hydrophilic surface: 138.668

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