MMsINC Database Search


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MMsINC code: MMs00018596

Type: Ionized
Formula: C₁₁H₁₆NO+

SMILES:

OC1(CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C11H15NO/c13-11(6-8-12-9-7-11)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.225 kcal/mol

Physical Properties
Molecular Weight: 178.255 g/mol	logS: -1.45083	SlogP: 0.5429	Reactive groups: 0

Topological Properties
Globularity: 0.117194	Sterimol/B1: 2.9351	Sterimol/B2: 3.54829	Sterimol/B3: 3.66723
Sterimol/B4: 3.772	Sterimol/L: 11.9752

Surface and Volume Properties
Accessible surface: 384.055	Positive charged surface: 288.217	Negative charged surface: 95.838	Volume: 192.75
Hydrophobic surface: 298.695	Hydrophilic surface: 85.36

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:

MMs00018595
ACROSORGANICS-ZINC04804219