NCID-ZINC05023940

MMsINC code: MMs02429469

• Type: Neutral
• Formula: C₃₅H₅₃NO
• SMILES: O=C(N(C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C)c1ccccc1)C
• InChI: InChI=1/C35H53NO/c1-24(2)11-10-12-25(3)31-17-18-32-30-16-15-27-23-29(36(26(4)37)28-13-8-7-9-14-28)19-21-34(27,5)33(30)20-22-35(31,32)6/h7-9,13-15,24-25,29-33H,10-12,16-23H2,1-6H3/t25-,29-,30+,31-,32-,33+,34-,35+/m0/s1

Potential Energy
Epot(MMFF94)=571.002 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 503.815 g/mol
• logS: -12.4373
• SlogP: 9.4495
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731046
• Sterimol/B1: 3.17764
• Sterimol/B2: 3.7784
• Sterimol/B3: 4.66149
• Sterimol/B4: 9.88885
• Sterimol/L: 19.2032

Surface and Volume Properties

• Accessible surface: 794.986
• Positive charged surface: 550.182
• Negative charged surface: 244.804
• Volume: 538.75
• Hydrophobic surface: 678.665
• Hydrophilic surface: 116.321

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