MMsINC Database Search


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MMsINC code: MMs02211113

Type: Ionized
Formula: C₁₃H₂₂NO₂+

SMILES:

O(CC)c1cc(ccc1OCC)C(C[NH3+])C

InChI:

InChI=1/C13H21NO2/c1-4-15-12-7-6-11(10(3)9-14)8-13(12)16-5-2/h6-8,10H,4-5,9,14H2,1-3H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6699 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -2.04383	SlogP: 1.8294	Reactive groups: 0

Topological Properties
Globularity: 0.077971	Sterimol/B1: 2.47436	Sterimol/B2: 3.11896	Sterimol/B3: 4.16549
Sterimol/B4: 8.44554	Sterimol/L: 13.7065

Surface and Volume Properties
Accessible surface: 510.968	Positive charged surface: 410.835	Negative charged surface: 100.132	Volume: 246.375
Hydrophobic surface: 370.293	Hydrophilic surface: 140.675

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

MMs02211112
NANOSIN-ZINC04746999