PUBCHEM-ZINC01841021

MMsINC code: MMs02821571

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=22.1012 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: 0.115097
• Sterimol/B1: 2.05299
• Sterimol/B2: 2.56392
• Sterimol/B3: 3.03457
• Sterimol/B4: 4.70244
• Sterimol/L: 8.94555

Surface and Volume Properties

• Accessible surface: 266.566
• Positive charged surface: 166.027
• Negative charged surface: 100.539
• Volume: 93.25
• Hydrophobic surface: 77.5146
• Hydrophilic surface: 189.0514

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