MMsINC Database Search


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MMsINC code: MMs03695418

Type: Ionized
Formula: C₁₁H₁₆NO+

SMILES:

O=C(C([NH3+])CCC)c1ccccc1

InChI:

InChI=1/C11H15NO/c1-2-6-10(12)11(13)9-7-4-3-5-8-9/h3-5,7-8,10H,2,6,12H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1334 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -2.40096	SlogP: 1.2799	Reactive groups: 0

Topological Properties
Globularity: 0.103618	Sterimol/B1: 2.29525	Sterimol/B2: 2.44928	Sterimol/B3: 3.68951
Sterimol/B4: 5.98211	Sterimol/L: 12.1405

Surface and Volume Properties
Accessible surface: 412.121	Positive charged surface: 274.846	Negative charged surface: 137.275	Volume: 198.125
Hydrophobic surface: 302.114	Hydrophilic surface: 110.007

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

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Parent related molecule:

MMs03695417
PUBCHEM-ZINC06381184