IBS-ZINC02104278

MMsINC code: MMs01785840

• Type: Neutral
• Formula: C₃₂H₄₁NO₆
• SMILES: O(C(=O)CCC(=O)NC(C(OC)=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
• InChI: InChI=1/C32H41NO6/c1-31-17-15-22(34)19-21(31)9-10-23-24-11-12-26(32(24,2)18-16-25(23)31)39-28(36)14-13-27(35)33-29(30(37)38-3)20-7-5-4-6-8-20/h4-8,19,23-26,29H,9-18H2,1-3H3,(H,33,35)/t23-,24-,25-,26+,29+,31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=157.463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.681 g/mol
• logS: -7.18726
• SlogP: 5.3363
• Reactive groups: 1

Topological Properties

• Globularity: 0.0793414
• Sterimol/B1: 2.38233
• Sterimol/B2: 3.9823
• Sterimol/B3: 6.47138
• Sterimol/B4: 7.97425
• Sterimol/L: 23.0933

Surface and Volume Properties

• Accessible surface: 861.455
• Positive charged surface: 572.891
• Negative charged surface: 288.564
• Volume: 525.125
• Hydrophobic surface: 701.039
• Hydrophilic surface: 160.416

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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