MMsINC Database Search


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MMsINC code: MMs00002523

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4838 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.48998	SlogP: 2.1322	Reactive groups: 0

Topological Properties
Globularity: 0.0929596	Sterimol/B1: 2.05218	Sterimol/B2: 3.3749	Sterimol/B3: 3.75371
Sterimol/B4: 7.72137	Sterimol/L: 13.8321

Surface and Volume Properties
Accessible surface: 502.469	Positive charged surface: 341.351	Negative charged surface: 161.118	Volume: 244.125
Hydrophobic surface: 350.158	Hydrophilic surface: 152.311

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.