NCID-ZINC05439477

MMsINC code: MMs02462868

• Type: Neutral
• Formula: C₃₀H₄₀O₇
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1OC(=O)CCC)C1C(CC2)C2(C(CC(OC(=O)C)CC2)CC1)C)C
• InChI: InChI=1/C30H40O7/c1-5-6-24(33)36-26-25(18-7-10-23(32)34-16-18)29(4)14-12-21-22(30(29)27(26)37-30)9-8-19-15-20(35-17(2)31)11-13-28(19,21)3/h7,10,16,19-22,25-27H,5-6,8-9,11-15H2,1-4H3/t19-,20-,21+,22-,25+,26-,27+,28-,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=222.752 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.643 g/mol
• logS: -6.89849
• SlogP: 5.027
• Reactive groups: 1

Topological Properties

• Globularity: 0.130199
• Sterimol/B1: 2.7099
• Sterimol/B2: 3.82936
• Sterimol/B3: 6.585
• Sterimol/B4: 7.81924
• Sterimol/L: 19.8828

Surface and Volume Properties

• Accessible surface: 745.458
• Positive charged surface: 478.869
• Negative charged surface: 266.589
• Volume: 488.5
• Hydrophobic surface: 553.99
• Hydrophilic surface: 191.468

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0