MMsINC Database Search


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MMsINC code: MMs01714812

Type: Ionized
Formula: C₁₈H₂₈NO₄+

SMILES:

O(C(=O)C1CC[NH+](CC1)CC(O)COCc1ccccc1)CC

InChI:

InChI=1/C18H27NO4/c1-2-23-18(21)16-8-10-19(11-9-16)12-17(20)14-22-13-15-6-4-3-5-7-15/h3-7,16-17,20H,2,8-14H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3013 kcal/mol

Physical Properties
Molecular Weight: 322.425 g/mol	logS: -2.21628	SlogP: 0.6885	Reactive groups: 0

Topological Properties
Globularity: 0.0433929	Sterimol/B1: 2.80703	Sterimol/B2: 2.99839	Sterimol/B3: 4.371
Sterimol/B4: 6.53071	Sterimol/L: 20.1782

Surface and Volume Properties
Accessible surface: 645.143	Positive charged surface: 483.752	Negative charged surface: 161.39	Volume: 332.625
Hydrophobic surface: 534.289	Hydrophilic surface: 110.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01714811
ENAMINE-ZINC06940316