MMsINC Database Search


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MMsINC code: MMs03681238

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C13H19NO3/c1-3-16-11-7-5-10(6-8-11)9-12(14)13(15)17-4-2/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6271 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.22424	SlogP: 1.51817	Reactive groups: 0

Topological Properties
Globularity: 0.034499	Sterimol/B1: 2.92111	Sterimol/B2: 3.10071	Sterimol/B3: 3.34524
Sterimol/B4: 4.94718	Sterimol/L: 16.9559

Surface and Volume Properties
Accessible surface: 511.848	Positive charged surface: 359.219	Negative charged surface: 152.629	Volume: 243.875
Hydrophobic surface: 377.732	Hydrophilic surface: 134.116

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.