ANALYTICONDISCOVERY-ZINC04221882

MMsINC code: MMs00030270

• Type: Neutral
• Formula: C₂₅H₃₅N₃O₉
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)CC(O)(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C25H35N3O9/c26-22(35)16(9-14-3-5-15(29)6-4-14)28-23(36)25(37)10-17(21(34)18(30)11-25)27-19(31)12-24(13-20(32)33)7-1-2-8-24/h3-6,16-18,21,29-30,34,37H,1-2,7-13H2,(H2,26,35)(H,27,31)(H,28,36)(H,32,33)/t16-,17-,18+,21+,25-/m0/s1

Potential Energy
Epot(MMFF94)=135.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 521.567 g/mol
• logS: -3.54671
• SlogP: -0.93853
• Reactive groups: 0

Topological Properties

• Globularity: 0.0434046
• Sterimol/B1: 2.53775
• Sterimol/B2: 4.77003
• Sterimol/B3: 4.77784
• Sterimol/B4: 7.40603
• Sterimol/L: 19.4497

Surface and Volume Properties

• Accessible surface: 792.172
• Positive charged surface: 540.735
• Negative charged surface: 251.437
• Volume: 471.5
• Hydrophobic surface: 425.339
• Hydrophilic surface: 366.833

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0