ANALYTICONDISCOVERY-ZINC04221884

MMsINC code: MMs00030273

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₇
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C)CC(O)(CC1O)C(=O)NC(Cc1ccc(O)cc1)C(=O)N
• InChI: InChI=1/C24H30N4O7/c1-13-2-6-15(7-3-13)26-23(34)28-18-11-24(35,12-19(30)20(18)31)22(33)27-17(21(25)32)10-14-4-8-16(29)9-5-14/h2-9,17-20,29-31,35H,10-12H2,1H3,(H2,25,32)(H,27,33)(H2,26,28,34)/t17-,18-,19+,20+,24-/m0/s1

Potential Energy
Epot(MMFF94)=119.609 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.525 g/mol
• logS: -3.76542
• SlogP: -0.34981
• Reactive groups: 0

Topological Properties

• Globularity: 0.0420096
• Sterimol/B1: 2.86934
• Sterimol/B2: 4.96983
• Sterimol/B3: 5.53313
• Sterimol/B4: 6.7039
• Sterimol/L: 21.5671

Surface and Volume Properties

• Accessible surface: 780.435
• Positive charged surface: 500.456
• Negative charged surface: 279.979
• Volume: 444
• Hydrophobic surface: 458.068
• Hydrophilic surface: 322.367

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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