ACROSORGANICS-ZINC02583453

MMsINC code: MMs00014817

• Type: Ionized
• Formula: C₆H₁₀NO₃-
• SMILES: O1CCC(N)(CC1)C(=O)[O-]
• InChI: InChI=1/C6H11NO3/c7-6(5(8)9)1-3-10-4-2-6/h1-4,7H2,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=37.9766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.15 g/mol
• logS: -0.23321
• SlogP: -1.7558
• Reactive groups: 0

Topological Properties

• Globularity: 0.400749
• Sterimol/B1: 2.42783
• Sterimol/B2: 3.18129
• Sterimol/B3: 3.8802
• Sterimol/B4: 4.96442
• Sterimol/L: 8.75782

Surface and Volume Properties

• Accessible surface: 296.846
• Positive charged surface: 205.224
• Negative charged surface: 91.6219
• Volume: 130.625
• Hydrophobic surface: 165.111
• Hydrophilic surface: 131.735

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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