NCID-ZINC04430820

MMsINC code: MMs02388587

• Type: Neutral
• Formula: C₂₉H₂₇Cl₂N₃O₁₀
• SMILES: Clc1ccc(Cl)cc1NC(OC12C(C(N(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(C2=O)C(=O)c2c(cccc2O)C1(O)C)=O
• InChI: InChI=1/C29H27Cl2N3O10/c1-28(43)11-5-4-6-14(35)15(11)21(36)16-18(28)23(38)19-20(34(2)3)22(37)17(26(32)41)25(40)29(19,24(16)39)44-27(42)33-13-9-10(30)7-8-12(13)31/h4-9,16-20,23,35,38,43H,1-3H3,(H2,32,41)(H,33,42)/t16-,17+,18-,19-,20+,23-,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=200.085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 648.452 g/mol
• logS: -6.048
• SlogP: 1.3775
• Reactive groups: 0

Topological Properties

• Globularity: 0.205515
• Sterimol/B1: 4.55994
• Sterimol/B2: 5.66593
• Sterimol/B3: 6.00015
• Sterimol/B4: 8.70297
• Sterimol/L: 16.0833

Surface and Volume Properties

• Accessible surface: 792.888
• Positive charged surface: 444.104
• Negative charged surface: 348.784
• Volume: 521.625
• Hydrophobic surface: 536.604
• Hydrophilic surface: 256.284

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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