MMsINC Database Search


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MMsINC code: MMs02254215

Type: Ionized
Formula: C₁₂H₁₈NO+

SMILES:

OC1(CCCC1)C([NH3+])c1ccccc1

InChI:

InChI=1/C12H17NO/c13-11(10-6-2-1-3-7-10)12(14)8-4-5-9-12/h1-3,6-7,11,14H,4-5,8-9,13H2/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.878 kcal/mol

Physical Properties
Molecular Weight: 192.282 g/mol	logS: -1.77879	SlogP: 1.3702	Reactive groups: 0

Topological Properties
Globularity: 0.205783	Sterimol/B1: 3.10003	Sterimol/B2: 3.58591	Sterimol/B3: 3.91846
Sterimol/B4: 5.15095	Sterimol/L: 12.0903

Surface and Volume Properties
Accessible surface: 405.899	Positive charged surface: 297.134	Negative charged surface: 108.765	Volume: 208.125
Hydrophobic surface: 330.881	Hydrophilic surface: 75.018

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:

MMs02254214
NCID-ZINC01601248