NCID-ZINC05389772

MMsINC code: MMs02458008

• Type: Neutral
• Formula: C₃₁H₄₄Cl₂N₂O₃
• SMILES: ClCCN(CCCl)c1ccc(cc1)CC(OC1CC2CCC3C(CCC4(NC(=O)CCC34)C)C2(CC1)C)=O
• InChI: InChI=1/C31H44Cl2N2O3/c1-30-13-11-24(38-29(37)19-21-3-6-23(7-4-21)35(17-15-32)18-16-33)20-22(30)5-8-25-26(30)12-14-31(2)27(25)9-10-28(36)34-31/h3-4,6-7,22,24-27H,5,8-20H2,1-2H3,(H,34,36)/t22-,24+,25+,26-,27+,30+,31+/m0/s1

Potential Energy
Epot(MMFF94)=179.497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.61 g/mol
• logS: -8.02794
• SlogP: 6.33617
• Reactive groups: 1

Topological Properties

• Globularity: 0.0656063
• Sterimol/B1: 2.07326
• Sterimol/B2: 4.50684
• Sterimol/B3: 5.35603
• Sterimol/B4: 9.53585
• Sterimol/L: 22.1021

Surface and Volume Properties

• Accessible surface: 860.174
• Positive charged surface: 536.958
• Negative charged surface: 323.216
• Volume: 540.375
• Hydrophobic surface: 585.119
• Hydrophilic surface: 275.055

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• 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