ANALYTICONDISCOVERY-ZINC03840192

MMsINC code: MMs00027069

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₆
• SMILES: OC1C(NC(=O)NC2CCCCC2)CC(O)(CC1O)C(=O)NC(Cc1ccccc1)C(=O)N
• InChI: InChI=1/C23H34N4O6/c24-20(30)16(11-14-7-3-1-4-8-14)26-21(31)23(33)12-17(19(29)18(28)13-23)27-22(32)25-15-9-5-2-6-10-15/h1,3-4,7-8,15-19,28-29,33H,2,5-6,9-13H2,(H2,24,30)(H,26,31)(H2,25,27,32)/t16-,17+,18-,19-,23+/m1/s1

Potential Energy
Epot(MMFF94)=78.1227 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.547 g/mol
• logS: -3.30073
• SlogP: -0.55363
• Reactive groups: 1

Topological Properties

• Globularity: 0.0580149
• Sterimol/B1: 2.46348
• Sterimol/B2: 3.18028
• Sterimol/B3: 4.94462
• Sterimol/B4: 10.182
• Sterimol/L: 19.7767

Surface and Volume Properties

• Accessible surface: 755.775
• Positive charged surface: 533.467
• Negative charged surface: 222.308
• Volume: 435.375
• Hydrophobic surface: 494.818
• Hydrophilic surface: 260.957

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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