ACROSORGANICS-ZINC04743574

MMsINC code: MMs00018549

• Type: Ionized
• Formula: C₈H₂₀NO₂+
• SMILES: O(C(OCC)C[NH+](C)C)CC
• InChI: InChI=1/C8H19NO2/c1-5-10-8(11-6-2)7-9(3)4/h8H,5-7H2,1-4H3/p+1

Potential Energy
Epot(MMFF94)=22.6537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 162.253 g/mol
• logS: -0.28447
• SlogP: -0.47
• Reactive groups: 0

Topological Properties

• Globularity: 0.195912
• Sterimol/B1: 2.42745
• Sterimol/B2: 2.55627
• Sterimol/B3: 4.06699
• Sterimol/B4: 7.66716
• Sterimol/L: 11.0006

Surface and Volume Properties

• Accessible surface: 411.231
• Positive charged surface: 364.191
• Negative charged surface: 47.0404
• Volume: 188.875
• Hydrophobic surface: 310.506
• Hydrophilic surface: 100.725

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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: 0
• Oprea's lead like rule: 1