MMsINC Database Search


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MMsINC code: MMs01749757

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C(=O)C(NC(=O)Nc1ccc(cc1)CC)C)C

InChI:

InChI=1/C13H18N2O3/c1-4-10-5-7-11(8-6-10)15-13(17)14-9(2)12(16)18-3/h5-9H,4H2,1-3H3,(H2,14,15,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2031 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -3.15271	SlogP: 1.93197	Reactive groups: 0

Topological Properties
Globularity: 0.0526637	Sterimol/B1: 2.52571	Sterimol/B2: 2.66263	Sterimol/B3: 4.40629
Sterimol/B4: 4.89131	Sterimol/L: 17.7746

Surface and Volume Properties
Accessible surface: 520.799	Positive charged surface: 362.572	Negative charged surface: 158.228	Volume: 249.5
Hydrophobic surface: 380.379	Hydrophilic surface: 140.42

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.