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MMsINC code: MMs02334348

Type: Neutral
Formula: C₁₃H₂₁NO₃

SMILES:

O(C)c1cc(OC)ccc1CNC(CO)(C)C

InChI:

InChI=1/C13H21NO3/c1-13(2,9-15)14-8-10-5-6-11(16-3)7-12(10)17-4/h5-7,14-15H,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6527 kcal/mol

Physical Properties
Molecular Weight: 239.315 g/mol	logS: -1.67802	SlogP: 1.8307	Reactive groups: 0

Topological Properties
Globularity: 0.0817048	Sterimol/B1: 2.41554	Sterimol/B2: 4.3427	Sterimol/B3: 4.80728
Sterimol/B4: 4.80867	Sterimol/L: 15.0248

Surface and Volume Properties
Accessible surface: 492.275	Positive charged surface: 392.028	Negative charged surface: 100.247	Volume: 247.5
Hydrophobic surface: 385.515	Hydrophilic surface: 106.76

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02334349
NCID-ZINC01705875