ANALYTICONDISCOVERY-ZINC04200785

MMsINC code: MMs00029541

• Type: Neutral
• Formula: C₂₄H₃₆N₄O₇
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)NC2CCCCC2)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C24H36N4O7/c1-35-16-9-7-14(8-10-16)11-17(21(25)31)27-22(32)24(34)12-18(20(30)19(29)13-24)28-23(33)26-15-5-3-2-4-6-15/h7-10,15,17-20,29-30,34H,2-6,11-13H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t17-,18-,19+,20+,24-/m0/s1

Potential Energy
Epot(MMFF94)=93.4979 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.573 g/mol
• logS: -3.35111
• SlogP: -0.54503
• Reactive groups: 1

Topological Properties

• Globularity: 0.0346685
• Sterimol/B1: 2.40514
• Sterimol/B2: 2.55842
• Sterimol/B3: 4.89975
• Sterimol/B4: 10.643
• Sterimol/L: 21.8653

Surface and Volume Properties

• Accessible surface: 790.398
• Positive charged surface: 582.28
• Negative charged surface: 208.117
• Volume: 458.375
• Hydrophobic surface: 514.729
• Hydrophilic surface: 275.669

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0