PUBCHEM-ZINC03919220

MMsINC code: MMs03084597

• Type: Neutral
• Formula: C₃₂H₄₃NO₄
• SMILES: OC1(NC(=O)C(=C1)C(=O)C1C2CCC(CC2(C=C(C)C1/C(=C/C(CC)C)/C)C)C)Cc1ccc(O)cc1
• InChI: InChI=1/C32H43NO4/c1-7-19(2)14-21(4)27-22(5)16-31(6)15-20(3)8-13-26(31)28(27)29(35)25-18-32(37,33-30(25)36)17-23-9-11-24(34)12-10-23/h9-12,14,16,18-20,26-28,34,37H,7-8,13,15,17H2,1-6H3,(H,33,36)/b21-14+/t19-,20+,26-,27+,28-,31-,32-/m1/s1

Potential Energy
Epot(MMFF94)=116.967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 505.699 g/mol
• logS: -9.29358
• SlogP: 5.87577
• Reactive groups: 1

Topological Properties

• Globularity: 0.136561
• Sterimol/B1: 2.37201
• Sterimol/B2: 3.65455
• Sterimol/B3: 6.18281
• Sterimol/B4: 12.4188
• Sterimol/L: 18.8635

Surface and Volume Properties

• Accessible surface: 802.993
• Positive charged surface: 540.321
• Negative charged surface: 262.671
• Volume: 516.375
• Hydrophobic surface: 584.322
• Hydrophilic surface: 218.671

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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