MMsINC Database Search


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MMsINC code: MMs00467644

Type: Neutral
Formula: C₁₃H₂₂N₂O₃

SMILES:

OC(=O)C1CCC(CC1)CNC(=O)C1NCCC1

InChI:

InChI=1/C13H22N2O3/c16-12(11-2-1-7-14-11)15-8-9-3-5-10(6-4-9)13(17)18/h9-11,14H,1-8H2,(H,15,16)(H,17,18)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1325 kcal/mol

Physical Properties
Molecular Weight: 254.33 g/mol	logS: -0.867	SlogP: 0.7456	Reactive groups: 0

Topological Properties
Globularity: 0.0459198	Sterimol/B1: 2.52463	Sterimol/B2: 2.76596	Sterimol/B3: 3.80196
Sterimol/B4: 5.31978	Sterimol/L: 16.0116

Surface and Volume Properties
Accessible surface: 499.807	Positive charged surface: 384.027	Negative charged surface: 115.78	Volume: 251.5
Hydrophobic surface: 342.095	Hydrophilic surface: 157.712

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.