NCID-ZINC04972738

MMsINC code: MMs02421498

• Type: Neutral
• Formula: C₃₄H₅₂O₄
• SMILES: O(C(=O)c1ccccc1)C1CC2(O)C(C3C1C1CCC(C(CCCC(C)C)C)C1(CC3)C)(CCCC2O)C
• InChI: InChI=1/C34H52O4/c1-22(2)11-9-12-23(3)25-16-17-26-30-27(18-20-32(25,26)4)33(5)19-10-15-29(35)34(33,37)21-28(30)38-31(36)24-13-7-6-8-14-24/h6-8,13-14,22-23,25-30,35,37H,9-12,15-21H2,1-5H3/t23-,25+,26-,27+,28+,29-,30+,32+,33+,34+/m0/s1

Potential Energy
Epot(MMFF94)=232.549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.786 g/mol
• logS: -10.8739
• SlogP: 7.419
• Reactive groups: 0

Topological Properties

• Globularity: 0.081608
• Sterimol/B1: 3.51107
• Sterimol/B2: 4.27663
• Sterimol/B3: 6.57971
• Sterimol/B4: 8.43431
• Sterimol/L: 19.3151

Surface and Volume Properties

• Accessible surface: 823.914
• Positive charged surface: 585.619
• Negative charged surface: 238.295
• Volume: 550.25
• Hydrophobic surface: 662.998
• Hydrophilic surface: 160.916

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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