NCID-ZINC05706753

MMsINC code: MMs02487490

• Type: Neutral
• Formula: C₂₈H₂₇N₃O₆
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C28H27N3O6/c32-21-12-10-18(11-13-21)14-25(27(34)35)30-26(33)24(15-20-16-29-23-9-5-4-8-22(20)23)31-28(36)37-17-19-6-2-1-3-7-19/h1-13,16,24-25,29,32H,14-15,17H2,(H,30,33)(H,31,36)(H,34,35)/t24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=103.891 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.539 g/mol
• logS: -5.36293
• SlogP: 3.78944
• Reactive groups: 0

Topological Properties

• Globularity: 0.152962
• Sterimol/B1: 3.29639
• Sterimol/B2: 4.96689
• Sterimol/B3: 6.19066
• Sterimol/B4: 8.37634
• Sterimol/L: 17.52

Surface and Volume Properties

• Accessible surface: 773.781
• Positive charged surface: 455.417
• Negative charged surface: 316.06
• Volume: 465.25
• Hydrophobic surface: 525.542
• Hydrophilic surface: 248.239

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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