NCID-ZINC05495918

MMsINC code: MMs02467373

• Type: Neutral
• Formula: C₂₇H₃₇ClO₁₀
• SMILES: ClC1=CC(O)(C\C=C\C\C=C/CC)C(C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)CCCC(OC)=O)C1=O
• InChI: InChI=1/C27H37ClO10/c1-6-7-8-9-10-11-15-27(34)16-20(28)24(33)23(27)26(38-19(4)31)25(37-18(3)30)21(36-17(2)29)13-12-14-22(32)35-5/h7-8,10-11,16,21,23,25-26,34H,6,9,12-15H2,1-5H3/b8-7-,11-10+/t21-,23-,25-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=129.545 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 557.036 g/mol
• logS: -5.76685
• SlogP: 3.589
• Reactive groups: 1

Topological Properties

• Globularity: 0.0778508
• Sterimol/B1: 4.55841
• Sterimol/B2: 5.88226
• Sterimol/B3: 6.17558
• Sterimol/B4: 6.75365
• Sterimol/L: 24.3498

Surface and Volume Properties

• Accessible surface: 887.12
• Positive charged surface: 555.503
• Negative charged surface: 331.617
• Volume: 517.625
• Hydrophobic surface: 663.188
• Hydrophilic surface: 223.932

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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