ANALYTICONDISCOVERY-ZINC03840098

MMsINC code: MMs00026994

• Type: Neutral
• Formula: C₂₅H₃₃N₃O₇
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C25H33N3O7/c26-23(34)18(10-15-6-2-1-3-7-15)28-24(35)16-11-17(22(33)19(29)12-16)27-20(30)13-25(14-21(31)32)8-4-5-9-25/h1-3,6-7,11,17-19,22,29,33H,4-5,8-10,12-14H2,(H2,26,34)(H,27,30)(H,28,35)(H,31,32)/t17-,18-,19-,22-/m1/s1

Potential Energy
Epot(MMFF94)=108.825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.553 g/mol
• logS: -4.10499
• SlogP: 0.16107
• Reactive groups: 0

Topological Properties

• Globularity: 0.142646
• Sterimol/B1: 2.34682
• Sterimol/B2: 3.28186
• Sterimol/B3: 8.49823
• Sterimol/B4: 8.74819
• Sterimol/L: 16.9443

Surface and Volume Properties

• Accessible surface: 779.524
• Positive charged surface: 507.594
• Negative charged surface: 271.931
• Volume: 451.375
• Hydrophobic surface: 463.181
• Hydrophilic surface: 316.343

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