MMsINC Database Search


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MMsINC code: MMs03297096

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O1CCCC1CNC(=O)c1[nH]cc(c1)C(=O)CC

InChI:

InChI=1/C13H18N2O3/c1-2-12(16)9-6-11(14-7-9)13(17)15-8-10-4-3-5-18-10/h6-7,10,14H,2-5,8H2,1H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4674 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -1.33621	SlogP: 1.5162	Reactive groups: 0

Topological Properties
Globularity: 0.0197312	Sterimol/B1: 2.89867	Sterimol/B2: 3.03367	Sterimol/B3: 3.57411
Sterimol/B4: 4.32569	Sterimol/L: 17.6213

Surface and Volume Properties
Accessible surface: 507.837	Positive charged surface: 350.104	Negative charged surface: 157.734	Volume: 246.125
Hydrophobic surface: 349.111	Hydrophilic surface: 158.726

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.