MMsINC Database Search


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MMsINC code: MMs00001329

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C13H19NO3/c1-3-9-17-11-7-5-10(6-8-11)12(14)13(15)16-4-2/h5-8,12H,3-4,9,14H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2826 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.36454	SlogP: 2.1338	Reactive groups: 0

Topological Properties
Globularity: 0.0859751	Sterimol/B1: 2.42014	Sterimol/B2: 3.92034	Sterimol/B3: 5.13144
Sterimol/B4: 5.57846	Sterimol/L: 15.6732

Surface and Volume Properties
Accessible surface: 513.11	Positive charged surface: 356.593	Negative charged surface: 156.517	Volume: 244
Hydrophobic surface: 377.794	Hydrophilic surface: 135.316

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.