ANALYTICONDISCOVERY-ZINC08296628

MMsINC code: MMs00039484

• Type: Neutral
• Formula: C₂₄H₂₅N₃O₇
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(O)=O)C2=O)cc1
• InChI: InChI=1/C24H25N3O7/c1-33-14-4-5-15(19(12-14)34-2)13-3-6-17-16(11-13)24(32)27-10-9-18(22(27)23(31)26-17)25-20(28)7-8-21(29)30/h3-6,11-12,18,22H,7-10H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)/t18-,22-/m0/s1

Potential Energy
Epot(MMFF94)=124.379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.478 g/mol
• logS: -4.58595
• SlogP: 1.887
• Reactive groups: 0

Topological Properties

• Globularity: 0.0621539
• Sterimol/B1: 2.22823
• Sterimol/B2: 5.22801
• Sterimol/B3: 6.16246
• Sterimol/B4: 6.53912
• Sterimol/L: 22.8522

Surface and Volume Properties

• Accessible surface: 761.37
• Positive charged surface: 532.737
• Negative charged surface: 223.397
• Volume: 420.75
• Hydrophobic surface: 520.18
• Hydrophilic surface: 241.19

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0