NCID-ZINC04994186

MMsINC code: MMs02425479

• Type: Neutral
• Formula: C₃₆H₄₆N₂O₅
• SMILES: OC1CC2=CCC3C4CCC(NC(=O)C(NC(OCc5ccccc5)=O)Cc5ccc(O)cc5)C4(CCC3C2(CC1)C)C
• InChI: InChI=1/C36H46N2O5/c1-35-18-16-27(40)21-25(35)10-13-28-29-14-15-32(36(29,2)19-17-30(28)35)38-33(41)31(20-23-8-11-26(39)12-9-23)37-34(42)43-22-24-6-4-3-5-7-24/h3-12,27-32,39-40H,13-22H2,1-2H3,(H,37,42)(H,38,41)/t27-,28+,29-,30-,31+,32-,35-,36-/m0/s1

Potential Energy
Epot(MMFF94)=184.778 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.773 g/mol
• logS: -7.47655
• SlogP: 6.30457
• Reactive groups: 0

Topological Properties

• Globularity: 0.0498339
• Sterimol/B1: 3.27456
• Sterimol/B2: 4.17578
• Sterimol/B3: 5.01573
• Sterimol/B4: 9.31206
• Sterimol/L: 22.1081

Surface and Volume Properties

• Accessible surface: 891.442
• Positive charged surface: 600.284
• Negative charged surface: 291.158
• Volume: 577.625
• Hydrophobic surface: 693.628
• Hydrophilic surface: 197.814

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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