ANALYTICONDISCOVERY-ZINC03838776

MMsINC code: MMs00026172

• Type: Neutral
• Formula: C₂₅H₂₉N₃O₇
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C=1CC(O)C(O)C(NC(=O)c2ccc(OC)cc2)C=1)C(=O)N
• InChI: InChI=1/C25H29N3O7/c1-34-17-7-3-14(4-8-17)11-20(23(26)31)28-25(33)16-12-19(22(30)21(29)13-16)27-24(32)15-5-9-18(35-2)10-6-15/h3-10,12,19-22,29-30H,11,13H2,1-2H3,(H2,26,31)(H,27,32)(H,28,33)/t19-,20+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=124.599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.521 g/mol
• logS: -4.05336
• SlogP: 0.06687
• Reactive groups: 0

Topological Properties

• Globularity: 0.0786647
• Sterimol/B1: 3.2192
• Sterimol/B2: 3.36217
• Sterimol/B3: 6.3694
• Sterimol/B4: 9.24077
• Sterimol/L: 21.9601

Surface and Volume Properties

• Accessible surface: 791.201
• Positive charged surface: 525.568
• Negative charged surface: 265.634
• Volume: 448
• Hydrophobic surface: 523.822
• Hydrophilic surface: 267.379

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 0