MMsINC Database Search


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MMsINC code: MMs00453318

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

OC(=O)C(NC(=O)NCCC)Cc1ccccc1

InChI:

InChI=1/C13H18N2O3/c1-2-8-14-13(18)15-11(12(16)17)9-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,16,17)(H2,14,15,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.749 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.95852	SlogP: 1.39147	Reactive groups: 1

Topological Properties
Globularity: 0.0912854	Sterimol/B1: 3.07373	Sterimol/B2: 3.87039	Sterimol/B3: 4.83114
Sterimol/B4: 6.93083	Sterimol/L: 13.6144

Surface and Volume Properties
Accessible surface: 503.811	Positive charged surface: 323.276	Negative charged surface: 180.535	Volume: 248
Hydrophobic surface: 344.727	Hydrophilic surface: 159.084

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00453319
AURORAFEINCHEMIE-ZINC02419801