MICROSOURCE-ZINC03871665

MMsINC code: MMs02188125

• Type: Neutral
• Formula: C₂₈H₃₇ClO₇
• SMILES: ClC12C(C3CC(C)C(OC(=O)CC)(C(=O)COC(=O)CC)C3(CC1O)C)CCC1=CC(=O)C=CC12C
• InChI: InChI=1/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19+,20-,21-,25-,26-,27+,28+/m0/s1

Potential Energy
Epot(MMFF94)=294.476 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.05 g/mol
• logS: -5.2604
• SlogP: 4.5067
• Reactive groups: 1

Topological Properties

• Globularity: 0.209941
• Sterimol/B1: 2.45787
• Sterimol/B2: 4.66809
• Sterimol/B3: 5.71934
• Sterimol/B4: 8.79005
• Sterimol/L: 18.5498

Surface and Volume Properties

• Accessible surface: 737.595
• Positive charged surface: 475.967
• Negative charged surface: 261.628
• Volume: 475.125
• Hydrophobic surface: 488.676
• Hydrophilic surface: 248.919

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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