MMsINC Database Search


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MMsINC code: MMs03475053

Type: Ionized
Formula: C₁₅H₂₄NO₄+

SMILES:

O(C(=O)CC[NH+](Cc1ccccc1)CC(O)CO)CC

InChI:

InChI=1/C15H23NO4/c1-2-20-15(19)8-9-16(11-14(18)12-17)10-13-6-4-3-5-7-13/h3-7,14,17-18H,2,8-12H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0716 kcal/mol

Physical Properties
Molecular Weight: 282.36 g/mol	logS: -1.44416	SlogP: -0.3557	Reactive groups: 1

Topological Properties
Globularity: 0.171503	Sterimol/B1: 3.22021	Sterimol/B2: 4.58537	Sterimol/B3: 5.06248
Sterimol/B4: 6.6134	Sterimol/L: 13.835

Surface and Volume Properties
Accessible surface: 543.746	Positive charged surface: 396.115	Negative charged surface: 147.631	Volume: 289.5
Hydrophobic surface: 416.331	Hydrophilic surface: 127.415

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03475052
PUBCHEM-ZINC05979663