MMsINC Database Search


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MMsINC code: MMs03887224

Type: Ionized
Formula: C₁₁H₁₇N₂O₃+

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.823 kcal/mol

Physical Properties
Molecular Weight: 225.268 g/mol	logS: -2.3431	SlogP: 0.6955	Reactive groups: 0

Topological Properties
Globularity: 0.117392	Sterimol/B1: 2.84525	Sterimol/B2: 2.95613	Sterimol/B3: 4.15218
Sterimol/B4: 5.94274	Sterimol/L: 13.4262

Surface and Volume Properties
Accessible surface: 445.949	Positive charged surface: 265.617	Negative charged surface: 180.332	Volume: 224.625
Hydrophobic surface: 271.08	Hydrophilic surface: 174.869

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

search links for this molecule:

Parent related molecule:

MMs03887223
PUBCHEM-ZINC06883174