MMsINC Database Search


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MMsINC code: MMs03334514

Type: Ionized
Formula: C₁₃H₁₈NO+

SMILES:

OC1C2CC[NH+](CC2c2ccccc2)C1

InChI:

InChI=1/C13H17NO/c15-13-9-14-7-6-11(13)12(8-14)10-4-2-1-3-5-10/h1-5,11-13,15H,6-9H2/p+1/t11-,12+,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0497 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -1.54121	SlogP: 0.0495	Reactive groups: 0

Topological Properties
Globularity: 0.190065	Sterimol/B1: 3.65257	Sterimol/B2: 3.85666	Sterimol/B3: 3.89118
Sterimol/B4: 4.14682	Sterimol/L: 12.1549

Surface and Volume Properties
Accessible surface: 411.83	Positive charged surface: 307.944	Negative charged surface: 103.886	Volume: 216.625
Hydrophobic surface: 328.174	Hydrophilic surface: 83.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03334513
PUBCHEM-ZINC05647706