MMsINC Database Search


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MMsINC code: MMs02320723

Type: Neutral
Formula: C₁₆H₂₄N₂O₇

SMILES:

O1CCN(CC1)C(O)c1cc(C(O)N2CCOCC2)c(O)c(O)c1O

InChI:

InChI=1/C16H24N2O7/c19-12-10(15(22)17-1-5-24-6-2-17)9-11(13(20)14(12)21)16(23)18-3-7-25-8-4-18/h9,15-16,19-23H,1-8H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.385 kcal/mol

Physical Properties
Molecular Weight: 356.375 g/mol	logS: 0.01873	SlogP: -0.3594	Reactive groups: 0

Topological Properties
Globularity: 0.23233	Sterimol/B1: 4.10283	Sterimol/B2: 4.46032	Sterimol/B3: 5.8978
Sterimol/B4: 6.0571	Sterimol/L: 11.6097

Surface and Volume Properties
Accessible surface: 538.45	Positive charged surface: 432.615	Negative charged surface: 105.835	Volume: 315.5
Hydrophobic surface: 319.217	Hydrophilic surface: 219.233

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 9	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.