SIAL-ZINC05274008

MMsINC code: MMs03927431

• 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)=142.835 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: 0.137609
• Sterimol/B1: 2.5482
• Sterimol/B2: 5.47138
• Sterimol/B3: 7.4506
• Sterimol/B4: 8.75542
• Sterimol/L: 18.6384

Surface and Volume Properties

• Accessible surface: 786.842
• Positive charged surface: 463.413
• Negative charged surface: 323.43
• Volume: 464.5
• Hydrophobic surface: 509.62
• Hydrophilic surface: 277.222

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