MMsINC Database Search


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MMsINC code: MMs00806921

Type: Ionized
Formula: C₁₄H₂₂NO₃+

SMILES:

O(CCC[NH+](C)C)c1ccc(cc1OC)C(=O)C

InChI:

InChI=1/C14H21NO3/c1-11(16)12-6-7-13(14(10-12)17-4)18-9-5-8-15(2)3/h6-7,10H,5,8-9H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6783 kcal/mol

Physical Properties
Molecular Weight: 252.334 g/mol	logS: -1.87318	SlogP: 0.8112	Reactive groups: 0

Topological Properties
Globularity: 0.0278072	Sterimol/B1: 2.05395	Sterimol/B2: 3.20008	Sterimol/B3: 3.22355
Sterimol/B4: 8.08018	Sterimol/L: 16.9156

Surface and Volume Properties
Accessible surface: 540.366	Positive charged surface: 439.029	Negative charged surface: 101.337	Volume: 268.75
Hydrophobic surface: 428.531	Hydrophilic surface: 111.835

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

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:

MMs00806920
CHEMBRIDGE-ZINC04869056