MMsINC Database Search


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MMsINC code: MMs01293353

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)CCCNC(=O)Nc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9792 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.92005	SlogP: 1.7613	Reactive groups: 1

Topological Properties
Globularity: 0.0143195	Sterimol/B1: 2.68903	Sterimol/B2: 2.73244	Sterimol/B3: 3.70432
Sterimol/B4: 3.99487	Sterimol/L: 18.359

Surface and Volume Properties
Accessible surface: 498.428	Positive charged surface: 352.757	Negative charged surface: 145.671	Volume: 233.25
Hydrophobic surface: 388.37	Hydrophilic surface: 110.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.