PUBCHEM-ZINC02047023

MMsINC code: MMs02865228

• Type: Neutral
• Formula: C₅H₇NO₇
• SMILES: OC(C([N+](=O)[O-])CC(O)=O)C(O)=O
• InChI: InChI=1/C5H7NO7/c7-3(8)1-2(6(12)13)4(9)5(10)11/h2,4,9H,1H2,(H,7,8)(H,10,11)/t2-,4+/m0/s1

Potential Energy
Epot(MMFF94)=-0.848281 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 193.111 g/mol
• logS: -0.02231
• SlogP: -1.4481
• Reactive groups: 1

Topological Properties

• Globularity: 0.193927
• Sterimol/B1: 2.64506
• Sterimol/B2: 3.0981
• Sterimol/B3: 4.07022
• Sterimol/B4: 4.34821
• Sterimol/L: 10.7387

Surface and Volume Properties

• Accessible surface: 331.623
• Positive charged surface: 161.459
• Negative charged surface: 170.164
• Volume: 140.875
• Hydrophobic surface: 60.8139
• Hydrophilic surface: 270.8091

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