PUBCHEM-ZINC06511868

MMsINC code: MMs03776761

• Type: Neutral
• Formula: C₂₈H₄₀N₂O₁₂
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc(cc1OC)C(=O)NCCN(CC)CC
• InChI: InChI=1/C28H40N2O12/c1-8-30(9-2)13-12-29-27(35)20-10-11-21(22(14-20)36-7)41-28-26(40-19(6)34)25(39-18(5)33)24(38-17(4)32)23(42-28)15-37-16(3)31/h10-11,14,23-26,28H,8-9,12-13,15H2,1-7H3,(H,29,35)/t23-,24+,25+,26+,28-/m0/s1

Potential Energy
Epot(MMFF94)=137.74 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 596.63 g/mol
• logS: -4.01841
• SlogP: 1.2287
• Reactive groups: 0

Topological Properties

• Globularity: 0.101168
• Sterimol/B1: 3.76649
• Sterimol/B2: 6.79372
• Sterimol/B3: 6.86258
• Sterimol/B4: 7.34736
• Sterimol/L: 21.863

Surface and Volume Properties

• Accessible surface: 962.424
• Positive charged surface: 663.996
• Negative charged surface: 298.428
• Volume: 554.5
• Hydrophobic surface: 740.693
• Hydrophilic surface: 221.731

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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