NCID-ZINC05351379

MMsINC code: MMs02453979

• Type: Neutral
• Formula: C₃₄H₃₉NO₅
• SMILES: O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(CC(C2(O)c4c(NC2=O)cccc4)C(=O)CC1CC3)C
• InChI: InChI=1/C34H39NO5/c1-32-17-16-24-22(23(32)14-15-29(32)40-30(37)20-8-4-3-5-9-20)13-12-21-18-28(36)26(19-33(21,24)2)34(39)25-10-6-7-11-27(25)35-31(34)38/h3-11,21-24,26,29,39H,12-19H2,1-2H3,(H,35,38)/t21-,22+,23-,24+,26-,29-,32-,33-,34+/m0/s1

Potential Energy
Epot(MMFF94)=239.868 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.688 g/mol
• logS: -8.71607
• SlogP: 6.2013
• Reactive groups: 0

Topological Properties

• Globularity: 0.0556868
• Sterimol/B1: 3.05866
• Sterimol/B2: 4.97604
• Sterimol/B3: 5.07951
• Sterimol/B4: 6.03122
• Sterimol/L: 22.6512

Surface and Volume Properties

• Accessible surface: 773.496
• Positive charged surface: 492.876
• Negative charged surface: 280.62
• Volume: 516.375
• Hydrophobic surface: 614.411
• Hydrophilic surface: 159.085

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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