ANALYTICONDISCOVERY-ZINC03840132

MMsINC code: MMs00027022

• Type: Neutral
• Formula: C₂₃H₃₂N₄O₆
• SMILES: OC1C(NC(=O)NC2CCCCC2)C=C(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C23H32N4O6/c24-21(31)18(10-13-6-8-16(28)9-7-13)26-22(32)14-11-17(20(30)19(29)12-14)27-23(33)25-15-4-2-1-3-5-15/h6-9,11,15,17-20,28-30H,1-5,10,12H2,(H2,24,31)(H,26,32)(H2,25,27,33)/t17-,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=53.9049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.531 g/mol
• logS: -3.13511
• SlogP: -0.04283
• Reactive groups: 1

Topological Properties

• Globularity: 0.0677838
• Sterimol/B1: 4.02509
• Sterimol/B2: 4.66531
• Sterimol/B3: 5.71002
• Sterimol/B4: 6.88292
• Sterimol/L: 20.0368

Surface and Volume Properties

• Accessible surface: 765.015
• Positive charged surface: 525.461
• Negative charged surface: 239.555
• Volume: 431.5
• Hydrophobic surface: 443.397
• Hydrophilic surface: 321.618

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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