ANALYTICONDISCOVERY-ZINC04200784

MMsINC code: MMs00029540

• Type: Neutral
• Formula: C₂₁H₃₂N₄O₇
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1(O)CC(NC(=O)NCCC)C(O)C(O)C1)C(=O)N
• InChI: InChI=1/C21H32N4O7/c1-3-8-23-20(30)25-15-10-21(31,11-16(26)17(15)27)19(29)24-14(18(22)28)9-12-4-6-13(32-2)7-5-12/h4-7,14-17,26-27,31H,3,8-11H2,1-2H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t14-,15-,16+,17+,21-/m0/s1

Potential Energy
Epot(MMFF94)=87.5829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 452.508 g/mol
• logS: -2.40895
• SlogP: -1.46773
• Reactive groups: 1

Topological Properties

• Globularity: 0.0430845
• Sterimol/B1: 3.4909
• Sterimol/B2: 3.82215
• Sterimol/B3: 6.03598
• Sterimol/B4: 7.03492
• Sterimol/L: 21.4546

Surface and Volume Properties

• Accessible surface: 747.628
• Positive charged surface: 541.22
• Negative charged surface: 206.407
• Volume: 421
• Hydrophobic surface: 436.081
• Hydrophilic surface: 311.547

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