CHEMBRIDGE-ZINC02272642

MMsINC code: MMs00705762

• Type: Ionized
• Formula: C₉H₁₇NO₄
• SMILES: O(C(=O)CCC(=O)[O-])CC[N+](C)(C)C
• InChI: InChI=1/C9H17NO4/c1-10(2,3)6-7-14-9(13)5-4-8(11)12/h4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=22.3832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 203.238 g/mol
• logS: 0.21365
• SlogP: -1.2341
• Reactive groups: 1

Topological Properties

• Globularity: 0.0849813
• Sterimol/B1: 2.12077
• Sterimol/B2: 3.19645
• Sterimol/B3: 4.40225
• Sterimol/B4: 4.49849
• Sterimol/L: 14.1292

Surface and Volume Properties

• Accessible surface: 430.467
• Positive charged surface: 329.091
• Negative charged surface: 101.376
• Volume: 205.125
• Hydrophobic surface: 242.72
• Hydrophilic surface: 187.747

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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