MMsINC Database Search


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MMsINC code: MMs02475719

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1N1CCCCNC1=O

InChI:

InChI=1/C10H18N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h6-9,13-15H,1-5H2,(H,11,16)/t6-,7+,8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6966 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: 0.38469	SlogP: -1.7692	Reactive groups: 0

Topological Properties
Globularity: 0.139795	Sterimol/B1: 2.74704	Sterimol/B2: 3.25078	Sterimol/B3: 4.08687
Sterimol/B4: 5.69907	Sterimol/L: 11.1627

Surface and Volume Properties
Accessible surface: 424.85	Positive charged surface: 334.716	Negative charged surface: 90.1339	Volume: 217
Hydrophobic surface: 234.789	Hydrophilic surface: 190.061

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.