MMsINC Database Search


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MMsINC code: MMs00474106

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)Nc1cc(C)c(cc1)C)C)C

InChI:

InChI=1/C13H18N2O3/c1-8-5-6-11(7-9(8)2)15-13(17)14-10(3)12(16)18-4/h5-7,10H,1-4H3,(H2,14,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8522 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.11141	SlogP: 1.98644	Reactive groups: 0

Topological Properties
Globularity: 0.0462098	Sterimol/B1: 2.91719	Sterimol/B2: 3.24463	Sterimol/B3: 3.86594
Sterimol/B4: 5.27684	Sterimol/L: 16.8757

Surface and Volume Properties
Accessible surface: 517.112	Positive charged surface: 352.305	Negative charged surface: 164.807	Volume: 245.625
Hydrophobic surface: 402.949	Hydrophilic surface: 114.163

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.