MMsINC Database Search


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MMsINC code: MMs02889440

Type: Ionized
Formula: C₁₃H₂₀NO₂+

SMILES:

O1CC[NH+](CC1)CCCOc1ccccc1

InChI:

InChI=1/C13H19NO2/c1-2-5-13(6-3-1)16-10-4-7-14-8-11-15-12-9-14/h1-3,5-6H,4,7-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7604 kcal/mol

Physical Properties
Molecular Weight: 222.308 g/mol	logS: -1.80201	SlogP: 0.3706	Reactive groups: 0

Topological Properties
Globularity: 0.0343234	Sterimol/B1: 3.12543	Sterimol/B2: 3.2106	Sterimol/B3: 3.49291
Sterimol/B4: 3.91598	Sterimol/L: 16.1295

Surface and Volume Properties
Accessible surface: 485.254	Positive charged surface: 371.73	Negative charged surface: 113.523	Volume: 237.75
Hydrophobic surface: 440.836	Hydrophilic surface: 44.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02889439
PUBCHEM-ZINC02493588