NCID-ZINC01530328

MMsINC code: MMs02218787

• Type: Neutral
• Formula: C₄H₉NO₄
• SMILES: OC(C(N)C(O)=O)CO
• InChI: InChI=1/C4H9NO4/c5-3(4(8)9)2(7)1-6/h2-3,6-7H,1,5H2,(H,8,9)/t2-,3+/m1/s1

Potential Energy
Epot(MMFF94)=43.6582 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.119 g/mol
• logS: 1.12734
• SlogP: -2.2485
• Reactive groups: 0

Topological Properties

• Globularity: 0.201943
• Sterimol/B1: 2.85495
• Sterimol/B2: 2.9272
• Sterimol/B3: 3.64378
• Sterimol/B4: 3.86716
• Sterimol/L: 9.83462

Surface and Volume Properties

• Accessible surface: 294.778
• Positive charged surface: 194.803
• Negative charged surface: 99.9748
• Volume: 116.375
• Hydrophobic surface: 67.0415
• Hydrophilic surface: 227.7365

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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