MMsINC Database Search


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MMsINC code: MMs00001309

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.619 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.65544	SlogP: 2.4355	Reactive groups: 0

Topological Properties
Globularity: 0.047252	Sterimol/B1: 2.65833	Sterimol/B2: 3.67328	Sterimol/B3: 3.79045
Sterimol/B4: 5.25623	Sterimol/L: 16.3536

Surface and Volume Properties
Accessible surface: 506.967	Positive charged surface: 345.096	Negative charged surface: 161.871	Volume: 240.625
Hydrophobic surface: 331.411	Hydrophilic surface: 175.556

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

MMs00001310
ACDBLOCKS-ZINC03676962