NCID-ZINC05124875

MMsINC code: MMs02444003

• Type: Neutral
• Formula: C₃₇H₅₄O₂
• SMILES: O(C(=O)c1ccccc1)C1CCC2(C(CCC3(C2CC=C2C4C(C)C(CCC4(CCC23C)C)C)C)C1(C)C)C
• InChI: InChI=1/C37H54O2/c1-24-16-19-34(5)22-23-36(7)27(31(34)25(24)2)14-15-29-35(6)20-18-30(39-32(38)26-12-10-9-11-13-26)33(3,4)28(35)17-21-37(29,36)8/h9-14,24-25,28-31H,15-23H2,1-8H3/t24-,25-,28+,29+,30+,31+,34+,35+,36-,37+/m1/s1

Potential Energy
Epot(MMFF94)=367.969 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.837 g/mol
• logS: -13.2188
• SlogP: 9.8895
• Reactive groups: 0

Topological Properties

• Globularity: 0.066913
• Sterimol/B1: 2.33658
• Sterimol/B2: 3.31014
• Sterimol/B3: 4.79905
• Sterimol/B4: 7.53228
• Sterimol/L: 22.6334

Surface and Volume Properties

• Accessible surface: 778.914
• Positive charged surface: 514.415
• Negative charged surface: 264.499
• Volume: 556.875
• Hydrophobic surface: 635.786
• Hydrophilic surface: 143.128

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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