PUBCHEM-ZINC06092869

MMsINC code: MMs03539039

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₆
• SMILES: Oc1ccc(cc1)CCC(NC1CCCN2N(C1=O)C(CCC2)C(O)=O)C(O)=O
• InChI: InChI=1/C20H27N3O6/c24-14-8-5-13(6-9-14)7-10-16(19(26)27)21-15-3-1-11-22-12-2-4-17(20(28)29)23(22)18(15)25/h5-6,8-9,15-17,21,24H,1-4,7,10-12H2,(H,26,27)(H,28,29)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=133.359 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.451 g/mol
• logS: -1.96256
• SlogP: 0.82257
• Reactive groups: 0

Topological Properties

• Globularity: 0.13184
• Sterimol/B1: 3.34095
• Sterimol/B2: 4.94447
• Sterimol/B3: 5.08032
• Sterimol/B4: 6.86941
• Sterimol/L: 16.6701

Surface and Volume Properties

• Accessible surface: 646.421
• Positive charged surface: 446.981
• Negative charged surface: 199.44
• Volume: 370.25
• Hydrophobic surface: 418.553
• Hydrophilic surface: 227.868

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1