SIAL-ZINC05274009

MMsINC code: MMs03927432

• Type: Neutral
• Formula: C₂₇H₂₉N₃O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(O)=O
• InChI: InChI=1/C27H29N3O6/c28-22(14-18-6-10-20(31)11-7-18)25(33)29-23(15-19-8-12-21(32)13-9-19)26(34)30-24(27(35)36)16-17-4-2-1-3-5-17/h1-13,22-24,31-32H,14-16,28H2,(H,29,33)(H,30,34)(H,35,36)/t22-,23+,24-/m1/s1

Potential Energy
Epot(MMFF94)=142.601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.544 g/mol
• logS: -4.38709
• SlogP: 1.50711
• Reactive groups: 0

Topological Properties

• Globularity: 0.14514
• Sterimol/B1: 2.50323
• Sterimol/B2: 5.86461
• Sterimol/B3: 6.92926
• Sterimol/B4: 8.49378
• Sterimol/L: 17.9083

Surface and Volume Properties

• Accessible surface: 769.936
• Positive charged surface: 458.61
• Negative charged surface: 311.326
• Volume: 462.5
• Hydrophobic surface: 485.979
• Hydrophilic surface: 283.957

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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