MMsINC Database Search


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MMsINC code: MMs03201308

Type: Neutral
Formula: C₈H₁₅N₃O₅

SMILES:

OC(=O)C(N)CCC(=O)NCC(N)C(O)=O

InChI:

InChI=1/C8H15N3O5/c9-4(7(13)14)1-2-6(12)11-3-5(10)8(15)16/h4-5H,1-3,9-10H2,(H,11,12)(H,13,14)(H,15,16)/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.354 kcal/mol

Physical Properties
Molecular Weight: 233.224 g/mol	logS: 0.7788	SlogP: -2.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0406493	Sterimol/B1: 2.68723	Sterimol/B2: 3.02847	Sterimol/B3: 3.14698
Sterimol/B4: 4.10836	Sterimol/L: 14.9219

Surface and Volume Properties
Accessible surface: 456.799	Positive charged surface: 306.144	Negative charged surface: 150.655	Volume: 205.5
Hydrophobic surface: 123.488	Hydrophilic surface: 333.311

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.