MMsINC Database Search


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MMsINC code: MMs02255427

Type: Ionized
Formula: C₁₁H₁₇N₂O₃+

SMILES:

OC(CC[NH+](C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C11H16N2O3/c1-12(2)8-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,11,14H,7-8H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9533 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -2.0214	SlogP: 0.2583	Reactive groups: 0

Topological Properties
Globularity: 0.0922993	Sterimol/B1: 1.99689	Sterimol/B2: 2.83474	Sterimol/B3: 4.09507
Sterimol/B4: 5.14057	Sterimol/L: 14.6428

Surface and Volume Properties
Accessible surface: 456.13	Positive charged surface: 307.527	Negative charged surface: 148.603	Volume: 224.625
Hydrophobic surface: 278.993	Hydrophilic surface: 177.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02255426
NCID-ZINC01602615