MMsINC Database Search


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MMsINC code: MMs02757761

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CC)c1ccccc1C(=O)NC(CC)CO

InChI:

InChI=1/C13H19NO3/c1-3-10(9-15)14-13(16)11-7-5-6-8-12(11)17-4-2/h5-8,10,15H,3-4,9H2,1-2H3,(H,14,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0816 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.23504	SlogP: 1.586	Reactive groups: 0

Topological Properties
Globularity: 0.0806413	Sterimol/B1: 2.42618	Sterimol/B2: 2.59281	Sterimol/B3: 4.77382
Sterimol/B4: 7.80732	Sterimol/L: 12.971

Surface and Volume Properties
Accessible surface: 489.536	Positive charged surface: 353.462	Negative charged surface: 136.075	Volume: 242.375
Hydrophobic surface: 381.9	Hydrophilic surface: 107.636

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.