SIAL-ZINC04544834

MMsINC code: MMs03921906

• Type: Neutral
• Formula: C₃₅H₃₄N₂O₇
• SMILES: O(C)c1ccc(cc1)C(NC(=O)CCC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O)c1ccc(OC)cc1
• InChI: InChI=1/C35H34N2O7/c1-42-24-15-11-22(12-16-24)33(23-13-17-25(43-2)18-14-23)37-32(38)20-19-31(34(39)40)36-35(41)44-21-30-28-9-5-3-7-26(28)27-8-4-6-10-29(27)30/h3-18,30-31,33H,19-21H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)/t31-/m1/s1

Potential Energy
Epot(MMFF94)=133.018 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 594.664 g/mol
• logS: -7.9813
• SlogP: 5.777
• Reactive groups: 0

Topological Properties

• Globularity: 0.0727559
• Sterimol/B1: 2.55478
• Sterimol/B2: 4.81275
• Sterimol/B3: 4.90567
• Sterimol/B4: 14.3496
• Sterimol/L: 22.1436

Surface and Volume Properties

• Accessible surface: 983.932
• Positive charged surface: 621.992
• Negative charged surface: 353.5
• Volume: 567.625
• Hydrophobic surface: 802.342
• Hydrophilic surface: 181.59

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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