MMsINC Database Search


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MMsINC code: MMs02505501

Type: Neutral
Formula: C₁₃H₂₀N₂O₅

SMILES:

O1C(CO)C(CC1N1C=C(C)C(=O)NC1=O)CCCO

InChI:

InChI=1/C13H20N2O5/c1-8-6-15(13(19)14-12(8)18)11-5-9(3-2-4-16)10(7-17)20-11/h6,9-11,16-17H,2-5,7H2,1H3,(H,14,18,19)/t9-,10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4229 kcal/mol

Physical Properties
Molecular Weight: 284.312 g/mol	logS: -0.77278	SlogP: -0.062	Reactive groups: 0

Topological Properties
Globularity: 0.230129	Sterimol/B1: 2.12812	Sterimol/B2: 5.30703	Sterimol/B3: 5.44552
Sterimol/B4: 6.3024	Sterimol/L: 12.7984

Surface and Volume Properties
Accessible surface: 512.348	Positive charged surface: 367.917	Negative charged surface: 144.432	Volume: 262
Hydrophobic surface: 290.554	Hydrophilic surface: 221.794

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.