ACROSORGANICS-ZINC01698540

MMsINC code: MMs00011305

• Type: Ionized
• Formula: C₄H₆NO₂-
• SMILES: O=C([O-])C1NCC1
• InChI: InChI=1/C4H7NO2/c6-4(7)3-1-2-5-3/h3,5H,1-2H2,(H,6,7)/p-1/t3-/m0/s1

Potential Energy
Epot(MMFF94)=35.9479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.097 g/mol
• logS: 0.03562
• SlogP: -1.9018
• Reactive groups: 0

Topological Properties

• Globularity: 0.192173
• Sterimol/B1: 2.14041
• Sterimol/B2: 2.6534
• Sterimol/B3: 2.79319
• Sterimol/B4: 4.27257
• Sterimol/L: 8.20533

Surface and Volume Properties

• Accessible surface: 256.376
• Positive charged surface: 63.9948
• Negative charged surface: 81.8017
• Volume: 91.125
• Hydrophobic surface: 112.961
• Hydrophilic surface: 143.415

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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