MMsINC Database Search


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MMsINC code: MMs00484763

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NCCCC(N)C(O)=O

InChI:

InChI=1/C13H18N2O4/c14-11(12(16)17)7-4-8-15-13(18)19-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,15,18)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9394 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.69857	SlogP: 1.3713	Reactive groups: 0

Topological Properties
Globularity: 0.0423973	Sterimol/B1: 2.79378	Sterimol/B2: 3.23596	Sterimol/B3: 4.05981
Sterimol/B4: 4.28786	Sterimol/L: 18.3132

Surface and Volume Properties
Accessible surface: 540.68	Positive charged surface: 348.496	Negative charged surface: 192.184	Volume: 254
Hydrophobic surface: 324.983	Hydrophilic surface: 215.697

Pharmacophoric Properties
Hydrogen bond donors: 4	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.