MMsINC Database Search


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MMsINC code: MMs03620120

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(CC)c1cc(CC)c(cc1)CC(N)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.994 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.47384	SlogP: 1.60204	Reactive groups: 0

Topological Properties
Globularity: 0.0622869	Sterimol/B1: 2.23253	Sterimol/B2: 2.48884	Sterimol/B3: 3.50341
Sterimol/B4: 7.3062	Sterimol/L: 15.1752

Surface and Volume Properties
Accessible surface: 477.176	Positive charged surface: 322.293	Negative charged surface: 154.883	Volume: 238.75
Hydrophobic surface: 288.721	Hydrophilic surface: 188.455

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.