MICROSOURCE-ZINC03978112

MMsINC code: MMs02188742

• Type: Neutral
• Formula: C₂₈H₃₆O₇
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1OC(=O)C)C(C)(C)C(=O)CC2)C)C)C)c1ccoc1
• InChI: InChI=1/C28H36O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3/t17-,18+,20+,21-,22-,25+,26-,27-,28-/m0/s1

Potential Energy
Epot(MMFF94)=246.222 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.589 g/mol
• logS: -5.90075
• SlogP: 4.8802
• Reactive groups: 1

Topological Properties

• Globularity: 0.34628
• Sterimol/B1: 2.30158
• Sterimol/B2: 3.32475
• Sterimol/B3: 6.37171
• Sterimol/B4: 8.53964
• Sterimol/L: 13.6092

Surface and Volume Properties

• Accessible surface: 617.2
• Positive charged surface: 351.529
• Negative charged surface: 265.67
• Volume: 449.5
• Hydrophobic surface: 430.823
• Hydrophilic surface: 186.377

Pharmacophoric Properties

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