ASINEX-ZINC00204079

MMsINC code: MMs00091844

• Type: Ionized
• Formula: C₉H₁₄NO₃-
• SMILES: O=C(N1CCCC1)CCCC(=O)[O-]
• InChI: InChI=1/C9H15NO3/c11-8(4-3-5-9(12)13)10-6-1-2-7-10/h1-7H2,(H,12,13)/p-1

Potential Energy
Epot(MMFF94)=11.3106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.215 g/mol
• logS: -0.4314
• SlogP: -0.471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465625
• Sterimol/B1: 2.33057
• Sterimol/B2: 2.56062
• Sterimol/B3: 3.1259
• Sterimol/B4: 4.91427
• Sterimol/L: 13.7774

Surface and Volume Properties

• Accessible surface: 396.453
• Positive charged surface: 274.668
• Negative charged surface: 121.785
• Volume: 179.75
• Hydrophobic surface: 263.332
• Hydrophilic surface: 133.121

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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