MMsINC Database Search


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MMsINC code: MMs01734097

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C13H19NO3/c1-9(2)8-17-11-5-3-10(4-6-11)12(14)7-13(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)=36.462 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.70869	SlogP: 2.2914	Reactive groups: 0

Topological Properties
Globularity: 0.0572852	Sterimol/B1: 2.74615	Sterimol/B2: 3.05899	Sterimol/B3: 4.17119
Sterimol/B4: 4.48759	Sterimol/L: 16.2901

Surface and Volume Properties
Accessible surface: 489.22	Positive charged surface: 325.473	Negative charged surface: 163.747	Volume: 240.625
Hydrophobic surface: 308.222	Hydrophilic surface: 180.998

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.