PUBCHEM-ZINC04095900

MMsINC code: MMs03089610

• Type: Neutral
• Formula: C₂₇H₄₄O₇
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(O)(C(O)CCC(O)(C)C)C)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17+,19-,20+,21+,22-,24-,25-,26+,27-/m1/s1

Potential Energy
Epot(MMFF94)=267.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.642 g/mol
• logS: -3.1856
• SlogP: 1.854
• Reactive groups: 1

Topological Properties

• Globularity: 0.117811
• Sterimol/B1: 3.16873
• Sterimol/B2: 4.78
• Sterimol/B3: 5.18394
• Sterimol/B4: 6.71443
• Sterimol/L: 16.6272

Surface and Volume Properties

• Accessible surface: 695.645
• Positive charged surface: 478.989
• Negative charged surface: 216.655
• Volume: 463.5
• Hydrophobic surface: 394.927
• Hydrophilic surface: 300.718

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0