MMsINC Database Search


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MMsINC code: MMs00762615

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0903 kcal/mol

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

Topological Properties
Globularity: 0.140361	Sterimol/B1: 2.25067	Sterimol/B2: 2.48412	Sterimol/B3: 5.3019
Sterimol/B4: 5.96093	Sterimol/L: 14.2699

Surface and Volume Properties
Accessible surface: 468.675	Positive charged surface: 308.718	Negative charged surface: 159.957	Volume: 224.375
Hydrophobic surface: 347.211	Hydrophilic surface: 121.464

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:

MMs00762614
CHEMBRIDGE-ZINC04133274