PUBCHEM-ZINC01529588

MMsINC code: MMs02812942

• Type: Ionized
• Formula: C₇H₁₂NO₃-
• SMILES: O=C(NCCCCC(=O)[O-])C
• InChI: InChI=1/C7H13NO3/c1-6(9)8-5-3-2-4-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=-2.02531 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 158.177 g/mol
• logS: -0.31222
• SlogP: -0.9573
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358636
• Sterimol/B1: 2.28429
• Sterimol/B2: 2.374
• Sterimol/B3: 2.39537
• Sterimol/B4: 3.91265
• Sterimol/L: 13.9144

Surface and Volume Properties

• Accessible surface: 373.14
• Positive charged surface: 235.178
• Negative charged surface: 137.961
• Volume: 153.875
• Hydrophobic surface: 215.812
• Hydrophilic surface: 157.328

Pharmacophoric Properties

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