MMsINC Database Search


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MMsINC code: MMs00267364

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(=O)C(NCCCO)c1ccccc1)CC

InChI:

InChI=1/C13H19NO3/c1-2-17-13(16)12(14-9-6-10-15)11-7-4-3-5-8-11/h3-5,7-8,12,14-15H,2,6,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7332 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.85999	SlogP: 1.3583	Reactive groups: 0

Topological Properties
Globularity: 0.103656	Sterimol/B1: 2.86708	Sterimol/B2: 3.2469	Sterimol/B3: 4.08564
Sterimol/B4: 7.81103	Sterimol/L: 15.2758

Surface and Volume Properties
Accessible surface: 509.136	Positive charged surface: 360.822	Negative charged surface: 148.314	Volume: 243.375
Hydrophobic surface: 391.166	Hydrophilic surface: 117.97

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.