ANALYTICONDISCOVERY-ZINC03840144

MMsINC code: MMs00027031

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₇
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C21H31N3O7/c25-15-9-12(19(30)24-13-4-3-7-22-20(13)31)8-14(18(15)29)23-16(26)10-21(11-17(27)28)5-1-2-6-21/h8,13-15,18,25,29H,1-7,9-11H2,(H,22,31)(H,23,26)(H,24,30)(H,27,28)/t13-,14+,15+,18+/m0/s1

Potential Energy
Epot(MMFF94)=86.8333 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.493 g/mol
• logS: -2.72201
• SlogP: -0.6569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579592
• Sterimol/B1: 2.41728
• Sterimol/B2: 2.44424
• Sterimol/B3: 4.55501
• Sterimol/B4: 9.40944
• Sterimol/L: 18.7712

Surface and Volume Properties

• Accessible surface: 708.419
• Positive charged surface: 517.955
• Negative charged surface: 190.464
• Volume: 400.25
• Hydrophobic surface: 416.602
• Hydrophilic surface: 291.817

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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