MMsINC Database Search


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MMsINC code: MMs03570773

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6104 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.88824	SlogP: 1.67577	Reactive groups: 0

Topological Properties
Globularity: 0.0465244	Sterimol/B1: 2.39094	Sterimol/B2: 2.98908	Sterimol/B3: 3.40379
Sterimol/B4: 5.15088	Sterimol/L: 15.9637

Surface and Volume Properties
Accessible surface: 485.378	Positive charged surface: 320.114	Negative charged surface: 165.265	Volume: 240.875
Hydrophobic surface: 304.911	Hydrophilic surface: 180.467

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.