CHEMBLOCK-ZINC04553302

MMsINC code: MMs00556527

• Type: Neutral
• Formula: C₂₃H₃₆O₄
• SMILES: O(C(=O)CCC(O)=O)C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C
• InChI: InChI=1/C23H36O4/c1-22-13-4-3-5-15(22)6-7-16-17-8-9-19(23(17,2)14-12-18(16)22)27-21(26)11-10-20(24)25/h15-19H,3-14H2,1-2H3,(H,24,25)/t15-,16-,17-,18+,19+,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=100.556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.537 g/mol
• logS: -6.99437
• SlogP: 5.1958
• Reactive groups: 1

Topological Properties

• Globularity: 0.086397
• Sterimol/B1: 3.09344
• Sterimol/B2: 4.11936
• Sterimol/B3: 5.0006
• Sterimol/B4: 5.42192
• Sterimol/L: 19.2132

Surface and Volume Properties

• Accessible surface: 612.081
• Positive charged surface: 444.345
• Negative charged surface: 167.736
• Volume: 378.75
• Hydrophobic surface: 465.004
• Hydrophilic surface: 147.077

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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