NCID-ZINC04202314

MMsINC code: MMs02383006

• Type: Neutral
• Formula: C₇H₁₂O₃
• SMILES: OC1CCCCC1C(O)=O
• InChI: InChI=1/C7H12O3/c8-6-4-2-1-3-5(6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=6.90317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -0.40969
• SlogP: 0.6221
• Reactive groups: 0

Topological Properties

• Globularity: 0.166967
• Sterimol/B1: 2.41112
• Sterimol/B2: 2.72878
• Sterimol/B3: 3.10315
• Sterimol/B4: 5.95396
• Sterimol/L: 9.9233

Surface and Volume Properties

• Accessible surface: 316.061
• Positive charged surface: 229.691
• Negative charged surface: 86.3699
• Volume: 139.5
• Hydrophobic surface: 188.178
• Hydrophilic surface: 127.883

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1