MMsINC Database Search


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MMsINC code: MMs03335506

Type: Ionized
Formula: C₁₈H₂₈NO₃+

SMILES:

O(C(=O)C(O)(CCC)c1ccccc1)C1CCC[NH+](C1)CC

InChI:

InChI=1/C18H27NO3/c1-3-12-18(21,15-9-6-5-7-10-15)17(20)22-16-11-8-13-19(4-2)14-16/h5-7,9-10,16,21H,3-4,8,11-14H2,1-2H3/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6693 kcal/mol

Physical Properties
Molecular Weight: 306.426 g/mol	logS: -3.36136	SlogP: 1.5962	Reactive groups: 0

Topological Properties
Globularity: 0.0688793	Sterimol/B1: 2.11368	Sterimol/B2: 3.69734	Sterimol/B3: 3.77813
Sterimol/B4: 8.49044	Sterimol/L: 16.2747

Surface and Volume Properties
Accessible surface: 599.344	Positive charged surface: 439.639	Negative charged surface: 159.705	Volume: 325.75
Hydrophobic surface: 492.049	Hydrophilic surface: 107.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03335505
PUBCHEM-ZINC05649428