MMsINC Database Search


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MMsINC code: MMs02812858

Type: Neutral
Formula: C₁₀H₁₈N₂O₆

SMILES:

OC(=O)C(NC(CCC(O)=O)C(O)=O)CCCN

InChI:

InChI=1/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18)/t6-,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4479 kcal/mol

Physical Properties
Molecular Weight: 262.262 g/mol	logS: 0.47641	SlogP: -0.9139	Reactive groups: 0

Topological Properties
Globularity: 0.21363	Sterimol/B1: 3.53754	Sterimol/B2: 4.2189	Sterimol/B3: 4.56582
Sterimol/B4: 7.0759	Sterimol/L: 12.4038

Surface and Volume Properties
Accessible surface: 486.181	Positive charged surface: 324.275	Negative charged surface: 161.906	Volume: 231.125
Hydrophobic surface: 143.769	Hydrophilic surface: 342.412

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	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

MMs02812859
PUBCHEM-ZINC01529263