FDA-ZINC03831360

MMsINC code: MMs01727254

• Type: Neutral
• Formula: C₃₅H₄₅Cl₂NO₆
• SMILES: ClCCN(CCCl)c1ccc(cc1)CCCC(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)=O
• InChI: InChI=1/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28+,29+,32+,33-,34+,35+/m1/s1

Potential Energy
Epot(MMFF94)=213.022 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 646.652 g/mol
• logS: -7.65209
• SlogP: 5.41537
• Reactive groups: 1

Topological Properties

• Globularity: 0.0424179
• Sterimol/B1: 3.07915
• Sterimol/B2: 5.07384
• Sterimol/B3: 6.85318
• Sterimol/B4: 7.51695
• Sterimol/L: 24.1054

Surface and Volume Properties

• Accessible surface: 966.396
• Positive charged surface: 571.56
• Negative charged surface: 394.836
• Volume: 606.875
• Hydrophobic surface: 609.246
• Hydrophilic surface: 357.15

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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