MMsINC Database Search


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MMsINC code: MMs01998095

Type: Neutral
Formula: C₁₄H₂₃NO₃

SMILES:

O(CC(O)CNC(CC)CO)c1ccccc1C

InChI:

InChI=1/C14H23NO3/c1-3-12(9-16)15-8-13(17)10-18-14-7-5-4-6-11(14)2/h4-7,12-13,15-17H,3,8-10H2,1-2H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6196 kcal/mol

Physical Properties
Molecular Weight: 253.342 g/mol	logS: -1.48657	SlogP: 1.09522	Reactive groups: 0

Topological Properties
Globularity: 0.0777039	Sterimol/B1: 2.38839	Sterimol/B2: 2.83727	Sterimol/B3: 5.70177
Sterimol/B4: 5.77447	Sterimol/L: 15.7891

Surface and Volume Properties
Accessible surface: 540.544	Positive charged surface: 387.535	Negative charged surface: 153.009	Volume: 266.875
Hydrophobic surface: 427.895	Hydrophilic surface: 112.649

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs01998096
IFLAB-ZINC02710248