MMsINC Database Search


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MMsINC code: MMs03199210

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O=C(Nc1ccc(cc1[N+](=O)[O-])C)CCC

InChI:

InChI=1/C11H14N2O3/c1-3-4-11(14)12-9-6-5-8(2)7-10(9)13(15)16/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)=57.7607 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.57547	SlogP: 2.64182	Reactive groups: 0

Topological Properties
Globularity: 0.0219915	Sterimol/B1: 2.76722	Sterimol/B2: 2.77656	Sterimol/B3: 3.69625
Sterimol/B4: 5.59565	Sterimol/L: 14.5134

Surface and Volume Properties
Accessible surface: 440.624	Positive charged surface: 253.381	Negative charged surface: 187.243	Volume: 208.125
Hydrophobic surface: 312.763	Hydrophilic surface: 127.861

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.