PUBCHEM-ZINC06240066

MMsINC code: MMs03631840

• Type: Neutral
• Formula: C₂₈H₂₇NO₇
• SMILES: O(C)c1cc(ccc1OC)CCN1C(C(C(=O)c2ccccc2)=C(O)C1=O)c1cc(OC)c(O)cc1
• InChI: InChI=1/C28H27NO7/c1-34-21-12-9-17(15-23(21)36-3)13-14-29-25(19-10-11-20(30)22(16-19)35-2)24(27(32)28(29)33)26(31)18-7-5-4-6-8-18/h4-12,15-16,25,30,32H,13-14H2,1-3H3/t25-/m1/s1

Potential Energy
Epot(MMFF94)=149.057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.524 g/mol
• logS: -5.48116
• SlogP: 4.33447
• Reactive groups: 1

Topological Properties

• Globularity: 0.13743
• Sterimol/B1: 3.48628
• Sterimol/B2: 4.44441
• Sterimol/B3: 7.15402
• Sterimol/B4: 8.30401
• Sterimol/L: 19.0205

Surface and Volume Properties

• Accessible surface: 779.267
• Positive charged surface: 535.576
• Negative charged surface: 243.691
• Volume: 459.25
• Hydrophobic surface: 596.361
• Hydrophilic surface: 182.906

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1