MMsINC Database Search


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MMsINC code: MMs00101816

Type: Ionized
Formula: C₁₃H₁₈NO+

SMILES:

OC1(C2CC[NH+](C1)CC2)c1ccccc1

InChI:

InChI=1/C13H17NO/c15-13(11-4-2-1-3-5-11)10-14-8-6-12(13)7-9-14/h1-5,12,15H,6-10H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1226 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -1.80695	SlogP: 0.4942	Reactive groups: 0

Topological Properties
Globularity: 0.200437	Sterimol/B1: 3.73897	Sterimol/B2: 3.75847	Sterimol/B3: 4.01349
Sterimol/B4: 4.05415	Sterimol/L: 12.1897

Surface and Volume Properties
Accessible surface: 403.843	Positive charged surface: 304.503	Negative charged surface: 99.3396	Volume: 215.25
Hydrophobic surface: 336.956	Hydrophilic surface: 66.887

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:

MMs00101815
ASINEX-ZINC00260914