MMsINC Database Search


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MMsINC code: MMs03463392

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C)c1ccc(cc1)CC(N)C(OC(C)C)=O

InChI:

InChI=1/C13H19NO3/c1-9(2)17-13(15)12(14)8-10-4-6-11(16-3)7-5-10/h4-7,9,12H,8,14H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4426 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.22424	SlogP: 1.51657	Reactive groups: 0

Topological Properties
Globularity: 0.047165	Sterimol/B1: 2.59379	Sterimol/B2: 2.69738	Sterimol/B3: 3.962
Sterimol/B4: 5.39782	Sterimol/L: 16.4895

Surface and Volume Properties
Accessible surface: 503.78	Positive charged surface: 352.359	Negative charged surface: 151.422	Volume: 244.375
Hydrophobic surface: 374.213	Hydrophilic surface: 129.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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.