IFLAB-ZINC03913869

MMsINC code: MMs02007084

• Type: Neutral
• Formula: C₃₈H₅₄O₂
• SMILES: O(C(=O)\C=C\C=C\c1ccccc1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C38H54O2/c1-27(2)12-11-13-28(3)33-20-21-34-32-19-18-30-26-31(22-24-37(30,4)35(32)23-25-38(33,34)5)40-36(39)17-10-9-16-29-14-7-6-8-15-29/h6-10,14-18,27-28,31-35H,11-13,19-26H2,1-5H3/b16-9+,17-10+/t28-,31+,32-,33-,34+,35-,37+,38-/m1/s1

Potential Energy
Epot(MMFF94)=200.055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.848 g/mol
• logS: -14.3541
• SlogP: 10.2092
• Reactive groups: 0

Topological Properties

• Globularity: 0.0244201
• Sterimol/B1: 2.60976
• Sterimol/B2: 4.55581
• Sterimol/B3: 4.80502
• Sterimol/B4: 7.177
• Sterimol/L: 28.9702

Surface and Volume Properties

• Accessible surface: 934.476
• Positive charged surface: 622.712
• Negative charged surface: 311.764
• Volume: 593
• Hydrophobic surface: 809.489
• Hydrophilic surface: 124.987

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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