NCID-ZINC04775081

MMsINC code: MMs02403934

• Type: Neutral
• Formula: C₃₆H₄₃NO₆
• SMILES: O(C(=O)C)C1CC2=CCC3C4CC5C(C4(CCC3C2(CC1)C)C)=C(OC(=O)C)CC1C5C(=O)N(Cc2ccccc2)C1=O
• InChI: InChI=1/C36H43NO6/c1-20(38)42-24-12-14-35(3)23(16-24)10-11-25-28(35)13-15-36(4)29(25)17-26-31-27(18-30(32(26)36)43-21(2)39)33(40)37(34(31)41)19-22-8-6-5-7-9-22/h5-10,24-29,31H,11-19H2,1-4H3/t24-,25-,26+,27-,28-,29-,31-,35+,36-/m1/s1

Potential Energy
Epot(MMFF94)=188.578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.741 g/mol
• logS: -7.74531
• SlogP: 6.3957
• Reactive groups: 0

Topological Properties

• Globularity: 0.180132
• Sterimol/B1: 2.38318
• Sterimol/B2: 3.34219
• Sterimol/B3: 8.16029
• Sterimol/B4: 10.6379
• Sterimol/L: 17.7715

Surface and Volume Properties

• Accessible surface: 854.011
• Positive charged surface: 553.745
• Negative charged surface: 300.266
• Volume: 564.75
• Hydrophobic surface: 688.254
• Hydrophilic surface: 165.757

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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