PUBCHEM-ZINC02048738

MMsINC code: MMs02865905

• Type: Neutral
• Formula: C₇H₁₄O₃
• SMILES: O(CCCC(C(O)=O)C)C
• InChI: InChI=1/C7H14O3/c1-6(7(8)9)4-3-5-10-2/h6H,3-5H2,1-2H3,(H,8,9)/t6-/m0/s1

Potential Energy
Epot(MMFF94)=9.40754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -0.21625
• SlogP: 1.1337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0607935
• Sterimol/B1: 2.1424
• Sterimol/B2: 2.56735
• Sterimol/B3: 3.26098
• Sterimol/B4: 5.05273
• Sterimol/L: 12.8468

Surface and Volume Properties

• Accessible surface: 358.182
• Positive charged surface: 278.858
• Negative charged surface: 79.3241
• Volume: 152.5
• Hydrophobic surface: 238.571
• Hydrophilic surface: 119.611

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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