MMsINC Database Search


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MMsINC code: MMs02855481

Type: Ionized
Formula: C₁₆H₂₈NO₄+

SMILES:

O(CC(O)COCC[NH+](CC)CC)c1ccccc1OC

InChI:

InChI=1/C16H27NO4/c1-4-17(5-2)10-11-20-12-14(18)13-21-16-9-7-6-8-15(16)19-3/h6-9,14,18H,4-5,10-13H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5038 kcal/mol

Physical Properties
Molecular Weight: 298.403 g/mol	logS: -1.95366	SlogP: 0.3762	Reactive groups: 0

Topological Properties
Globularity: 0.0808568	Sterimol/B1: 2.50877	Sterimol/B2: 3.95033	Sterimol/B3: 4.28098
Sterimol/B4: 6.8213	Sterimol/L: 16.6624

Surface and Volume Properties
Accessible surface: 602.559	Positive charged surface: 465.855	Negative charged surface: 136.705	Volume: 316.75
Hydrophobic surface: 502.497	Hydrophilic surface: 100.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02855480
PUBCHEM-ZINC02019915