NCID-ZINC04823512

MMsINC code: MMs02409957

• Type: Neutral
• Formula: C₃₃H₄₃Cl₂NO₄
• SMILES: ClCCN(CCCl)c1ccc(cc1)CC(OCC(=O)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)=O
• InChI: InChI=1/C33H43Cl2NO4/c1-32-13-11-25(37)20-23(32)5-8-26-27-9-10-29(33(27,2)14-12-28(26)32)30(38)21-40-31(39)19-22-3-6-24(7-4-22)36(17-15-34)18-16-35/h3-4,6-7,20,26-29H,5,8-19,21H2,1-2H3/t26-,27+,28+,29-,32-,33+/m1/s1

Potential Energy
Epot(MMFF94)=185.386 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.616 g/mol
• logS: -9.70375
• SlogP: 6.77347
• Reactive groups: 1

Topological Properties

• Globularity: 0.0551728
• Sterimol/B1: 2.9758
• Sterimol/B2: 4.40263
• Sterimol/B3: 7.30674
• Sterimol/B4: 8.25594
• Sterimol/L: 21.3028

Surface and Volume Properties

• Accessible surface: 897.331
• Positive charged surface: 532.424
• Negative charged surface: 364.907
• Volume: 563.5
• Hydrophobic surface: 607.572
• Hydrophilic surface: 289.759

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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