MMsINC Database Search


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MMsINC code: MMs00025057

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

Oc1cc(N2CCCCC2)ccc1[N+](=O)[O-]

InChI:

InChI=1/C11H14N2O3/c14-11-8-9(4-5-10(11)13(15)16)12-6-2-1-3-7-12/h4-5,8,14H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.831 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -2.49472	SlogP: 2.2907	Reactive groups: 0

Topological Properties
Globularity: 0.0476397	Sterimol/B1: 2.5654	Sterimol/B2: 2.91044	Sterimol/B3: 3.09041
Sterimol/B4: 5.09757	Sterimol/L: 13.4311

Surface and Volume Properties
Accessible surface: 418.493	Positive charged surface: 261.429	Negative charged surface: 157.064	Volume: 203.25
Hydrophobic surface: 286.468	Hydrophilic surface: 132.025

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.