ACROSORGANICS-ZINC01529559

MMsINC code: MMs00008873

• Type: Ionized
• Formula: C₆H₁₀NO₃-
• SMILES: O=C(NCCCC(=O)[O-])C
• InChI: InChI=1/C6H11NO3/c1-5(8)7-4-2-3-6(9)10/h2-4H2,1H3,(H,7,8)(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=-2.86419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.15 g/mol
• logS: -0.11045
• SlogP: -1.3474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0417594
• Sterimol/B1: 2.36686
• Sterimol/B2: 2.50757
• Sterimol/B3: 3.15831
• Sterimol/B4: 3.89743
• Sterimol/L: 12.6772

Surface and Volume Properties

• Accessible surface: 348.372
• Positive charged surface: 212.393
• Negative charged surface: 135.98
• Volume: 139.125
• Hydrophobic surface: 187.561
• Hydrophilic surface: 160.811

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• 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