MMsINC Database Search


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MMsINC code: MMs00747677

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(CNC(=O)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C13H18N2O3/c1-9-3-5-11(6-4-9)8-15-13(18)12(17)14-7-10(2)16/h3-6,10,16H,7-8H2,1-2H3,(H,14,17)(H,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7745 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.30217	SlogP: 0.37462	Reactive groups: 0

Topological Properties
Globularity: 0.0421914	Sterimol/B1: 2.29267	Sterimol/B2: 3.37841	Sterimol/B3: 4.02404
Sterimol/B4: 4.91588	Sterimol/L: 18.1443

Surface and Volume Properties
Accessible surface: 529.901	Positive charged surface: 341.989	Negative charged surface: 187.912	Volume: 250.125
Hydrophobic surface: 353.184	Hydrophilic surface: 176.717

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