PUBCHEM-ZINC03872106

MMsINC code: MMs03080986

• Type: Neutral
• Formula: C₂₆H₃₂ClFO₅
• SMILES: ClCC(=O)C1(OC(=O)CCC)C2(CC(=O)C3(F)C(C2CC1C)CCC1=CC(=O)C=CC13C)C
• InChI: InChI=1/C26H32ClFO5/c1-5-6-22(32)33-26(21(31)14-27)15(2)11-19-18-8-7-16-12-17(29)9-10-23(16,3)25(18,28)20(30)13-24(19,26)4/h9-10,12,15,18-19H,5-8,11,13-14H2,1-4H3/t15-,18-,19+,23+,24+,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=226.691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.988 g/mol
• logS: -5.69605
• SlogP: 5.1213
• Reactive groups: 1

Topological Properties

• Globularity: 0.159942
• Sterimol/B1: 2.29481
• Sterimol/B2: 3.23372
• Sterimol/B3: 5.67821
• Sterimol/B4: 9.21446
• Sterimol/L: 15.5246

Surface and Volume Properties

• Accessible surface: 665.179
• Positive charged surface: 392.142
• Negative charged surface: 273.037
• Volume: 432.5
• Hydrophobic surface: 433.334
• Hydrophilic surface: 231.845

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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: 0