MMsINC Database Search


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MMsINC code: MMs01637849

Type: Ionized
Formula: C₁₄H₂₂NO₂+

SMILES:

O1CC[NH+](CC1)CC(O)(C)c1ccc(cc1)C

InChI:

InChI=1/C14H21NO2/c1-12-3-5-13(6-4-12)14(2,16)11-15-7-9-17-10-8-15/h3-6,16H,7-11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.493 kcal/mol

Physical Properties
Molecular Weight: 236.335 g/mol	logS: -2.12201	SlogP: 0.42912	Reactive groups: 0

Topological Properties
Globularity: 0.0658225	Sterimol/B1: 3.20166	Sterimol/B2: 3.20829	Sterimol/B3: 3.92269
Sterimol/B4: 4.4959	Sterimol/L: 14.7944

Surface and Volume Properties
Accessible surface: 480.117	Positive charged surface: 362.197	Negative charged surface: 117.919	Volume: 254.25
Hydrophobic surface: 409.433	Hydrophilic surface: 70.684

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01637848
ENAMINE-ZINC05781174