ACROSORGANICS-ZINC01615342

MMsINC code: MMs00009905

• Type: Ionized
• Formula: C₈H₂₀NO₅+
• SMILES: OCC([NH+](CCO)CCO)(CO)CO
• InChI: InChI=1/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2/p+1

Potential Energy
Epot(MMFF94)=68.6211 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 210.25 g/mol
• logS: 1.54866
• SlogP: -4.4284
• Reactive groups: 0

Topological Properties

• Globularity: 0.425287
• Sterimol/B1: 2.71273
• Sterimol/B2: 3.53694
• Sterimol/B3: 3.85037
• Sterimol/B4: 5.59452
• Sterimol/L: 9.82028

Surface and Volume Properties

• Accessible surface: 392.608
• Positive charged surface: 338.465
• Negative charged surface: 54.1421
• Volume: 202.125
• Hydrophobic surface: 205.478
• Hydrophilic surface: 187.13

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0