ANALYTICONDISCOVERY-ZINC03840130

MMsINC code: MMs00027021

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₆
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)C=C(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C23H34N4O6/c1-12(2)8-18(25-3)23(33)26-16-10-14(11-19(29)20(16)30)22(32)27-17(21(24)31)9-13-4-6-15(28)7-5-13/h4-7,10,12,16-20,25,28-30H,8-9,11H2,1-3H3,(H2,24,31)(H,26,33)(H,27,32)/t16-,17+,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=103.505 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.547 g/mol
• logS: -3.14911
• SlogP: -0.92443
• Reactive groups: 0

Topological Properties

• Globularity: 0.0828381
• Sterimol/B1: 3.41665
• Sterimol/B2: 4.22641
• Sterimol/B3: 4.66512
• Sterimol/B4: 8.90482
• Sterimol/L: 18.1583

Surface and Volume Properties

• Accessible surface: 778.172
• Positive charged surface: 536.323
• Negative charged surface: 241.849
• Volume: 443.75
• Hydrophobic surface: 432.625
• Hydrophilic surface: 345.547

Pharmacophoric Properties

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