PUBCHEM-ZINC06073927

MMsINC code: MMs03526642

• Type: Neutral
• Formula: C₂₅H₃₃NO₁₄
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc(cc1O)C(=O)N(CCO)CCO
• InChI: InChI=1/C25H33NO14/c1-13(29)35-12-20-21(36-14(2)30)22(37-15(3)31)23(38-16(4)32)25(40-20)39-19-6-5-17(11-18(19)33)24(34)26(7-9-27)8-10-28/h5-6,11,20-23,25,27-28,33H,7-10,12H2,1-4H3/t20-,21+,22-,23-,25+/m0/s1

Potential Energy
Epot(MMFF94)=160.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 571.532 g/mol
• logS: -2.5427
• SlogP: -0.7191
• Reactive groups: 0

Topological Properties

• Globularity: 0.167245
• Sterimol/B1: 2.57239
• Sterimol/B2: 4.03705
• Sterimol/B3: 6.18658
• Sterimol/B4: 11.6214
• Sterimol/L: 18.2883

Surface and Volume Properties

• Accessible surface: 849.304
• Positive charged surface: 579.313
• Negative charged surface: 269.991
• Volume: 496.5
• Hydrophobic surface: 569.19
• Hydrophilic surface: 280.114

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 10
• 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