ANALYTICONDISCOVERY-ZINC03841287

MMsINC code: MMs00028081

• Type: Neutral
• Formula: C₂₇H₃₃N₃O₅
• SMILES: O(C)c1cc(OC)ccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)C(CC)CC)C3)C2=O)cc1
• InChI: InChI=1/C27H33N3O5/c1-5-16(6-2)25(31)28-18-11-12-30-23(14-18)26(32)29-22-10-7-17(13-21(22)27(30)33)20-9-8-19(34-3)15-24(20)35-4/h7-10,13,15-16,18,23H,5-6,11-12,14H2,1-4H3,(H,28,31)(H,29,32)/t18-,23-/m0/s1

Potential Energy
Epot(MMFF94)=134.923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.577 g/mol
• logS: -6.46938
• SlogP: 3.8485
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655436
• Sterimol/B1: 2.77035
• Sterimol/B2: 3.23636
• Sterimol/B3: 6.53506
• Sterimol/B4: 7.00994
• Sterimol/L: 22.721

Surface and Volume Properties

• Accessible surface: 792.118
• Positive charged surface: 575.789
• Negative charged surface: 211.637
• Volume: 463.375
• Hydrophobic surface: 623.335
• Hydrophilic surface: 168.783

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1