NCID-ZINC06003270

MMsINC code: MMs02514840

• Type: Neutral
• Formula: C₃₄H₄₃NO₅
• SMILES: O(C)c1c(OC)cc(cc1OC)\C=C/1\CC2C3C(CCC2(C)C\1=O)c1c(cc(OCCN2CCCC2)cc1)CC3
• InChI: InChI=1/C34H43NO5/c1-34-12-11-27-26-10-8-25(40-16-15-35-13-5-6-14-35)20-23(26)7-9-28(27)29(34)21-24(33(34)36)17-22-18-30(37-2)32(39-4)31(19-22)38-3/h8,10,17-20,27-29H,5-7,9,11-16,21H2,1-4H3/b24-17+/t27-,28-,29+,34+/m1/s1

Potential Energy
Epot(MMFF94)=210.489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.72 g/mol
• logS: -7.20786
• SlogP: 6.30567
• Reactive groups: 1

Topological Properties

• Globularity: 0.034922
• Sterimol/B1: 2.35516
• Sterimol/B2: 4.11403
• Sterimol/B3: 6.00906
• Sterimol/B4: 8.36733
• Sterimol/L: 24.0028

Surface and Volume Properties

• Accessible surface: 875.633
• Positive charged surface: 687.108
• Negative charged surface: 188.525
• Volume: 545.875
• Hydrophobic surface: 800.784
• Hydrophilic surface: 74.849

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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