PUBCHEM-ZINC05819366

MMsINC code: MMs03398470

• Type: Neutral
• Formula: C₂₁H₂₆O₇
• SMILES: O1C(O)C23C(C4CC(C)(C)C(OC(=O)\C=C\CCC)C4(O)C=C2C=O)(C3)C1=O
• InChI: InChI=1/C21H26O7/c1-4-5-6-7-14(23)27-15-18(2,3)9-13-20-11-19(20,16(24)28-17(20)25)12(10-22)8-21(13,15)26/h6-8,10,13,15-16,24,26H,4-5,9,11H2,1-3H3/b7-6+/t13-,15-,16+,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=105.767 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.432 g/mol
• logS: -3.23018
• SlogP: 1.4223
• Reactive groups: 1

Topological Properties

• Globularity: 0.0893367
• Sterimol/B1: 3.91299
• Sterimol/B2: 4.23843
• Sterimol/B3: 4.24543
• Sterimol/B4: 6.70161
• Sterimol/L: 17.6195

Surface and Volume Properties

• Accessible surface: 623.497
• Positive charged surface: 401.36
• Negative charged surface: 222.137
• Volume: 363.125
• Hydrophobic surface: 333.796
• Hydrophilic surface: 289.701

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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