MMsINC Database Search


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MMsINC code: MMs02167871

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

OC(C[NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C12H17NO/c14-12(10-13-8-4-5-9-13)11-6-2-1-3-7-11/h1-3,6-7,12,14H,4-5,8-10H2/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5785 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.58178	SlogP: 0.4942	Reactive groups: 0

Topological Properties
Globularity: 0.0951778	Sterimol/B1: 2.77372	Sterimol/B2: 3.42656	Sterimol/B3: 3.64768
Sterimol/B4: 3.90132	Sterimol/L: 13.5587

Surface and Volume Properties
Accessible surface: 427.399	Positive charged surface: 321.788	Negative charged surface: 105.61	Volume: 212.5
Hydrophobic surface: 370.296	Hydrophilic surface: 57.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02167870
MAYBRIDGE-ZINC04334807