ANALYTICONDISCOVERY-ZINC04221881

MMsINC code: MMs00030269

• Type: Neutral
• Formula: C₂₃H₃₆N₄O₇
• SMILES: OC1C(NC(=O)C(NC)CC(C)C)CC(O)(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C23H36N4O7/c1-12(2)8-16(25-3)21(32)26-17-10-23(34,11-18(29)19(17)30)22(33)27-15(20(24)31)9-13-4-6-14(28)7-5-13/h4-7,12,15-19,25,28-30,34H,8-11H2,1-3H3,(H2,24,31)(H,26,32)(H,27,33)/t15-,16-,17-,18+,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=129.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.562 g/mol
• logS: -2.95278
• SlogP: -1.72963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0717041
• Sterimol/B1: 2.69143
• Sterimol/B2: 4.1232
• Sterimol/B3: 5.74229
• Sterimol/B4: 8.09889
• Sterimol/L: 19.1481

Surface and Volume Properties

• Accessible surface: 781.443
• Positive charged surface: 551.365
• Negative charged surface: 230.078
• Volume: 452.625
• Hydrophobic surface: 434.398
• Hydrophilic surface: 347.045

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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