IBS-ZINC03882063

MMsINC code: MMs01871624

• Type: Neutral
• Formula: C₂₅H₃₁FO₈
• SMILES: FC12C(C3CC(OC(=O)C)C(O)(C(=O)COC(=O)C)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19+,21+,22-,23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=177.52 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.513 g/mol
• logS: -3.80919
• SlogP: 2.182
• Reactive groups: 1

Topological Properties

• Globularity: 0.11346
• Sterimol/B1: 2.2495
• Sterimol/B2: 3.05907
• Sterimol/B3: 4.29386
• Sterimol/B4: 11.2735
• Sterimol/L: 17.9458

Surface and Volume Properties

• Accessible surface: 695.796
• Positive charged surface: 414.683
• Negative charged surface: 281.113
• Volume: 427.125
• Hydrophobic surface: 439.135
• Hydrophilic surface: 256.661

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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