PUBCHEM-ZINC03872022

MMsINC code: MMs03080909

• Type: Neutral
• Formula: C₂₇H₃₉N₅O₆
• SMILES: O=C1NC(C(C)C)C(=O)N2C(CCC2)C(=O)NC(CCCCCC(=O)NO)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C27H39N5O6/c1-17(2)23-27(37)32-15-9-13-21(32)26(36)28-19(12-7-4-8-14-22(33)31-38)24(34)29-20(25(35)30-23)16-18-10-5-3-6-11-18/h3,5-6,10-11,17,19-21,23,38H,4,7-9,12-16H2,1-2H3,(H,28,36)(H,29,34)(H,30,35)(H,31,33)/t19-,20-,21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=255.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 529.638 g/mol
• logS: -4.52057
• SlogP: 0.79997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0775326
• Sterimol/B1: 3.00851
• Sterimol/B2: 4.81413
• Sterimol/B3: 6.64433
• Sterimol/B4: 9.51996
• Sterimol/L: 20.6526

Surface and Volume Properties

• Accessible surface: 812.034
• Positive charged surface: 557.051
• Negative charged surface: 254.983
• Volume: 501
• Hydrophobic surface: 569.54
• Hydrophilic surface: 242.494

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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