NCID-ZINC05822666

MMsINC code: MMs02502579

• Type: Neutral
• Formula: C₂₈H₄₀O₇
• SMILES: O1C(=O)C(CO)=C(CC1C(CO)C1CCC2C3C(CCC12C)C1(C)C(O)(CC=CC1=O)C(O)C3)C
• InChI: InChI=1/C28H40O7/c1-15-11-22(35-25(33)17(15)13-29)18(14-30)20-7-6-19-16-12-24(32)28(34)9-4-5-23(31)27(28,3)21(16)8-10-26(19,20)2/h4-5,16,18-22,24,29-30,32,34H,6-14H2,1-3H3/t16-,18+,19+,20-,21-,22-,24-,26+,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=256.066 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.621 g/mol
• logS: -5.20057
• SlogP: 2.3089
• Reactive groups: 1

Topological Properties

• Globularity: 0.0553363
• Sterimol/B1: 3.28753
• Sterimol/B2: 4.00974
• Sterimol/B3: 4.06247
• Sterimol/B4: 5.69185
• Sterimol/L: 19.6326

Surface and Volume Properties

• Accessible surface: 694.19
• Positive charged surface: 501.826
• Negative charged surface: 192.364
• Volume: 459.875
• Hydrophobic surface: 431.171
• Hydrophilic surface: 263.019

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0