PUBCHEM-ZINC02383217

MMsINC code: MMs02886262

• Type: Ionized
• Formula: C₉H₁₇O₂-
• SMILES: O=C([O-])CC(CCC)CCC
• InChI: InChI=1/C9H18O2/c1-3-5-8(6-4-2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)/p-1

Potential Energy
Epot(MMFF94)=8.57574 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.233 g/mol
• logS: -3.14728
• SlogP: 1.3428
• Reactive groups: 0

Topological Properties

• Globularity: 0.11488
• Sterimol/B1: 2.41878
• Sterimol/B2: 2.79355
• Sterimol/B3: 3.34357
• Sterimol/B4: 7.25152
• Sterimol/L: 11.433

Surface and Volume Properties

• Accessible surface: 389.544
• Positive charged surface: 260.96
• Negative charged surface: 128.584
• Volume: 178
• Hydrophobic surface: 256.354
• Hydrophilic surface: 133.19

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• 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