NCID-ZINC01679673

MMsINC code: MMs02314253

• Type: Neutral
• Formula: C₃H₇NO₃
• SMILES: O(N)C(C(O)=O)C
• InChI: InChI=1/C3H7NO3/c1-2(7-4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

Potential Energy
Epot(MMFF94)=22.0836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 105.093 g/mol
• logS: -0.14215
• SlogP: -0.6502
• Reactive groups: 0

Topological Properties

• Globularity: 0.143882
• Sterimol/B1: 2.00338
• Sterimol/B2: 2.6426
• Sterimol/B3: 2.87431
• Sterimol/B4: 4.78009
• Sterimol/L: 8.93315

Surface and Volume Properties

• Accessible surface: 268.203
• Positive charged surface: 171.126
• Negative charged surface: 97.0768
• Volume: 94.25
• Hydrophobic surface: 77.1171
• Hydrophilic surface: 191.0859

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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