MICROSOURCE-ZINC03978110

MMsINC code: MMs02188740

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=211.94 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: 0.217717
• Sterimol/B1: 2.46363
• Sterimol/B2: 3.44738
• Sterimol/B3: 5.20763
• Sterimol/B4: 9.53112
• Sterimol/L: 15.5988

Surface and Volume Properties

• Accessible surface: 635.268
• Positive charged surface: 349.117
• Negative charged surface: 286.151
• Volume: 452.625
• Hydrophobic surface: 436.347
• Hydrophilic surface: 198.921

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