TIMTEC-ZINC05221107

MMsINC code: MMs03947766

• Type: Neutral
• Formula: C₂₈H₂₈N₂O₅
• SMILES: O(C(C)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C28H28N2O5/c1-19(2)35-23-15-13-21(14-16-23)17-24(29-26(31)22-11-7-4-8-12-22)27(32)30-25(28(33)34)18-20-9-5-3-6-10-20/h3-17,19,25H,18H2,1-2H3,(H,29,31)(H,30,32)(H,33,34)/b24-17+/t25-/m0/s1

Potential Energy
Epot(MMFF94)=157.048 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.541 g/mol
• logS: -6.57286
• SlogP: 4.05677
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638623
• Sterimol/B1: 3.94384
• Sterimol/B2: 4.20246
• Sterimol/B3: 4.24749
• Sterimol/B4: 7.66329
• Sterimol/L: 19.2658

Surface and Volume Properties

• Accessible surface: 750.712
• Positive charged surface: 463.948
• Negative charged surface: 286.765
• Volume: 459
• Hydrophobic surface: 598.192
• Hydrophilic surface: 152.52

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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