SIAL-ZINC04543832

MMsINC code: MMs03921633

• Type: Neutral
• Formula: C₂₇H₄₄O₆
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(O)(C(O)CCC(O)(C)C)C)C1(C(CC(O)CC1)C(=O)C=3)C
• InChI: InChI=1/C27H44O6/c1-23(2,31)10-9-22(30)26(5,32)21-8-13-27(33)18-15-20(29)19-14-16(28)6-11-24(19,3)17(18)7-12-25(21,27)4/h15-17,19,21-22,28,30-33H,6-14H2,1-5H3/t16-,17-,19-,21-,22+,24+,25+,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=224.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.643 g/mol
• logS: -3.58991
• SlogP: 2.8832
• Reactive groups: 1

Topological Properties

• Globularity: 0.0709742
• Sterimol/B1: 2.49716
• Sterimol/B2: 2.81414
• Sterimol/B3: 5.8063
• Sterimol/B4: 6.11556
• Sterimol/L: 20.4177

Surface and Volume Properties

• Accessible surface: 682.499
• Positive charged surface: 476.438
• Negative charged surface: 206.06
• Volume: 453.375
• Hydrophobic surface: 425.978
• Hydrophilic surface: 256.521

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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