INDOFINE-ZINC04349863

MMsINC code: MMs02092122

• Type: Neutral
• Formula: C₂₂H₃₄O₆
• SMILES: O(C(=O)C)C1C2CC(CC(=O)C2(O)C2(C(C1O)C(CCC2O)(C)C)C)(C=C)C
• InChI: InChI=1/C22H34O6/c1-7-20(5)10-13-17(28-12(2)23)16(26)18-19(3,4)9-8-14(24)21(18,6)22(13,27)15(25)11-20/h7,13-14,16-18,24,26-27H,1,8-11H2,2-6H3/t13-,14+,16-,17-,18-,20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=171.978 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.508 g/mol
• logS: -3.72135
• SlogP: 1.9985
• Reactive groups: 0

Topological Properties

• Globularity: 0.260233
• Sterimol/B1: 2.2264
• Sterimol/B2: 4.11347
• Sterimol/B3: 4.36753
• Sterimol/B4: 10.9048
• Sterimol/L: 13.4411

Surface and Volume Properties

• Accessible surface: 577.226
• Positive charged surface: 383.471
• Negative charged surface: 193.755
• Volume: 379.875
• Hydrophobic surface: 366.262
• Hydrophilic surface: 210.964

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1