ANALYTICONDISCOVERY-ZINC05414171

MMsINC code: MMs00036909

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₇
• SMILES: OC1C(NC(=O)Nc2cc(ccc2)C(=O)C)CC(O)(CC1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C22H32N4O7/c1-11(2)7-15(19(23)30)25-20(31)22(33)9-16(18(29)17(28)10-22)26-21(32)24-14-6-4-5-13(8-14)12(3)27/h4-6,8,11,15-18,28-29,33H,7,9-10H2,1-3H3,(H2,23,30)(H,25,31)(H2,24,26,32)/t15-,16+,17-,18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=110.949 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.519 g/mol
• logS: -3.69577
• SlogP: -0.3578
• Reactive groups: 0

Topological Properties

• Globularity: 0.0673412
• Sterimol/B1: 2.65287
• Sterimol/B2: 3.08088
• Sterimol/B3: 5.74892
• Sterimol/B4: 8.26247
• Sterimol/L: 19.8012

Surface and Volume Properties

• Accessible surface: 752.513
• Positive charged surface: 497.534
• Negative charged surface: 254.979
• Volume: 430.375
• Hydrophobic surface: 403.825
• Hydrophilic surface: 348.688

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