MMsINC Database Search


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MMsINC code: MMs00791716

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

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

InChI:

InChI=1/C11H14N2O3/c1-8(2)7-11(14)12-9-3-5-10(6-4-9)13(15)16/h3-6,8H,7H2,1-2H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3701 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -3.61677	SlogP: 2.5794	Reactive groups: 0

Topological Properties
Globularity: 0.0540641	Sterimol/B1: 2.21953	Sterimol/B2: 2.68477	Sterimol/B3: 4.08647
Sterimol/B4: 4.94181	Sterimol/L: 14.9849

Surface and Volume Properties
Accessible surface: 445.081	Positive charged surface: 245.406	Negative charged surface: 199.675	Volume: 210.25
Hydrophobic surface: 286.63	Hydrophilic surface: 158.451

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.