MMsINC Database Search


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MMsINC code: MMs00911627

Type: Neutral
Formula: C₁₃H₁₉NO₄

SMILES:

O1CC(O)C(O)C(O)C1NCCc1ccccc1

InChI:

InChI=1/C13H19NO4/c15-10-8-18-13(12(17)11(10)16)14-7-6-9-4-2-1-3-5-9/h1-5,10-17H,6-8H2/t10-,11+,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2234 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -0.75144	SlogP: -0.74233	Reactive groups: 0

Topological Properties
Globularity: 0.0630885	Sterimol/B1: 2.56813	Sterimol/B2: 3.63767	Sterimol/B3: 4.05405
Sterimol/B4: 4.28766	Sterimol/L: 15.3074

Surface and Volume Properties
Accessible surface: 495.55	Positive charged surface: 343.994	Negative charged surface: 151.555	Volume: 244.875
Hydrophobic surface: 347.439	Hydrophilic surface: 148.111

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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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Ions/Tautomers related molecules: no related molecules available.