PUBCHEM-ZINC02039890

MMsINC code: MMs02862623

• Type: Neutral
• Formula: C₉H₁₇ClO₂
• SMILES: ClCCCCCCCCC(O)=O
• InChI: InChI=1/C9H17ClO2/c10-8-6-4-2-1-3-5-7-9(11)12/h1-8H2,(H,11,12)

Potential Energy
Epot(MMFF94)=-3.53202 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.686 g/mol
• logS: -2.38455
• SlogP: 3.0405
• Reactive groups: 1

Topological Properties

• Globularity: 0.033088
• Sterimol/B1: 2.375
• Sterimol/B2: 2.37612
• Sterimol/B3: 2.89011
• Sterimol/B4: 3.03366
• Sterimol/L: 16.7859

Surface and Volume Properties

• Accessible surface: 436.532
• Positive charged surface: 288.716
• Negative charged surface: 147.815
• Volume: 195.125
• Hydrophobic surface: 266.447
• Hydrophilic surface: 170.085

Pharmacophoric Properties

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