NCID-ZINC01734380

MMsINC code: MMs02356740

• Type: Neutral
• Formula: C₁₀H₁₆O₃
• SMILES: O=C1CCC(CC1)CCCC(O)=O
• InChI: InChI=1/C10H16O3/c11-9-6-4-8(5-7-9)2-1-3-10(12)13/h8H,1-7H2,(H,12,13)

Potential Energy
Epot(MMFF94)=8.90095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 184.235 g/mol
• logS: -1.22264
• SlogP: 2.0006
• Reactive groups: 0

Topological Properties

• Globularity: 0.0707029
• Sterimol/B1: 2.44928
• Sterimol/B2: 2.93563
• Sterimol/B3: 3.11809
• Sterimol/B4: 5.3198
• Sterimol/L: 13.6407

Surface and Volume Properties

• Accessible surface: 398.176
• Positive charged surface: 273.302
• Negative charged surface: 124.874
• Volume: 184.875
• Hydrophobic surface: 256.036
• Hydrophilic surface: 142.14

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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