CHEMDIV-ZINC02944600

MMsINC code: MMs00896239

• Type: Ionized
• Formula: C₉H₁₂NO₅-
• SMILES: O=C1CC(C)C(C[N+](=O)[O-])C1CC(=O)[O-]
• InChI: InChI=1/C9H13NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7H,2-4H2,1H3,(H,12,13)/p-1/t5-,6-,7+/m1/s1

Potential Energy
Epot(MMFF94)=23.1517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 214.197 g/mol
• logS: -1.40137
• SlogP: -0.7556
• Reactive groups: 1

Topological Properties

• Globularity: 0.164687
• Sterimol/B1: 2.94044
• Sterimol/B2: 3.41187
• Sterimol/B3: 3.58866
• Sterimol/B4: 5.23806
• Sterimol/L: 11.0887

Surface and Volume Properties

• Accessible surface: 384.706
• Positive charged surface: 185.137
• Negative charged surface: 199.568
• Volume: 187.125
• Hydrophobic surface: 165.435
• Hydrophilic surface: 219.271

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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