MMsINC Database Search


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MMsINC code: MMs00762617

Type: Ionized
Formula: C₁₁H₁₇N₂O₃+

SMILES:

O(CC([NH2+]Cc1cc([N+](=O)[O-])ccc1)C)C

InChI:

InChI=1/C11H16N2O3/c1-9(8-16-2)12-7-10-4-3-5-11(6-10)13(14)15/h3-6,9,12H,7-8H2,1-2H3/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.378 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -2.36107	SlogP: 0.9595	Reactive groups: 0

Topological Properties
Globularity: 0.143422	Sterimol/B1: 2.33459	Sterimol/B2: 2.65151	Sterimol/B3: 4.89636
Sterimol/B4: 6.0021	Sterimol/L: 12.7206

Surface and Volume Properties
Accessible surface: 468.737	Positive charged surface: 306.531	Negative charged surface: 162.206	Volume: 225
Hydrophobic surface: 348.328	Hydrophilic surface: 120.409

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00762616
CHEMBRIDGE-ZINC04133277