MMsINC Database Search


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MMsINC code: MMs00475166

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)C(NC(=O)NCc1ccccc1)C)C

InChI:

InChI=1/C12H16N2O3/c1-9(11(15)17-2)14-12(16)13-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,13,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9859 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.10761	SlogP: 1.3137	Reactive groups: 1

Topological Properties
Globularity: 0.0551413	Sterimol/B1: 2.24534	Sterimol/B2: 3.14846	Sterimol/B3: 3.82898
Sterimol/B4: 5.78188	Sterimol/L: 16.4867

Surface and Volume Properties
Accessible surface: 492.333	Positive charged surface: 336.939	Negative charged surface: 155.394	Volume: 231.625
Hydrophobic surface: 369.311	Hydrophilic surface: 123.022

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