MMsINC Database Search


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MMsINC code: MMs00418637

Type: Neutral
Formula: C₁₃H₁₆N₂O₄

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)NCCO

InChI:

InChI=1/C13H16N2O4/c1-9-2-3-11-10(6-9)15(13(18)8-19-11)7-12(17)14-4-5-16/h2-3,6,16H,4-5,7-8H2,1H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7694 kcal/mol

Physical Properties
Molecular Weight: 264.281 g/mol	logS: -2.12415	SlogP: -0.17108	Reactive groups: 0

Topological Properties
Globularity: 0.0847167	Sterimol/B1: 2.01357	Sterimol/B2: 2.9387	Sterimol/B3: 3.54614
Sterimol/B4: 8.85833	Sterimol/L: 13.3554

Surface and Volume Properties
Accessible surface: 494.598	Positive charged surface: 343.408	Negative charged surface: 151.19	Volume: 245.5
Hydrophobic surface: 351.255	Hydrophilic surface: 143.343

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.