MICROSOURCE-ZINC03978602

MMsINC code: MMs02189263

• Type: Neutral
• Formula: C₂₃H₃₂O₈
• SMILES: O1C(C(O)=O)C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1=O)C(C)(C)C(O)CC2O)C)C)C
• InChI: InChI=1/C23H32O8/c1-19(2)11-8-14(26)22(5)10(21(11,4)13(25)9-12(19)24)6-7-20(3)15(17(27)28)30-18(29)16-23(20,22)31-16/h10-13,15-16,24-25H,6-9H2,1-5H3,(H,27,28)/t10-,11+,12+,13-,15-,16-,20-,21+,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=201.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 436.501 g/mol
• logS: -2.88076
• SlogP: 1.3036
• Reactive groups: 1

Topological Properties

• Globularity: 0.243282
• Sterimol/B1: 3.49079
• Sterimol/B2: 3.86436
• Sterimol/B3: 5.38198
• Sterimol/B4: 5.65019
• Sterimol/L: 14.3984

Surface and Volume Properties

• Accessible surface: 559.64
• Positive charged surface: 354.869
• Negative charged surface: 204.772
• Volume: 388.375
• Hydrophobic surface: 280.023
• Hydrophilic surface: 279.617

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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