MMsINC Database Search


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MMsINC code: MMs02257837

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OC(CC(=O)NC)CNC(=O)c1ccccc1

InChI:

InChI=1/C12H16N2O3/c1-13-11(16)7-10(15)8-14-12(17)9-5-3-2-4-6-9/h2-6,10,15H,7-8H2,1H3,(H,13,16)(H,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.762 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.38296	SlogP: -0.0866	Reactive groups: 0

Topological Properties
Globularity: 0.0208793	Sterimol/B1: 2.36358	Sterimol/B2: 3.48413	Sterimol/B3: 3.66305
Sterimol/B4: 4.80829	Sterimol/L: 16.9914

Surface and Volume Properties
Accessible surface: 485.64	Positive charged surface: 327.922	Negative charged surface: 157.718	Volume: 231.375
Hydrophobic surface: 354.764	Hydrophilic surface: 130.876

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.