PUBCHEM-ZINC03872027

MMsINC code: MMs03080914

• Type: Neutral
• Formula: C₂₇H₃₉N₅O₅
• SMILES: O=C1NC(C(C)C)C(=O)N2C(CCC2)C(=O)NC(CCCCNC(=O)C)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C27H39N5O5/c1-17(2)23-27(37)32-15-9-13-22(32)26(36)29-20(12-7-8-14-28-18(3)33)24(34)30-21(25(35)31-23)16-19-10-5-4-6-11-19/h4-6,10-11,17,20-23H,7-9,12-16H2,1-3H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t20-,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=277.465 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.639 g/mol
• logS: -4.22141
• SlogP: 0.65047
• Reactive groups: 0

Topological Properties

• Globularity: 0.120739
• Sterimol/B1: 2.45934
• Sterimol/B2: 5.17293
• Sterimol/B3: 6.56007
• Sterimol/B4: 10.7665
• Sterimol/L: 18.6884

Surface and Volume Properties

• Accessible surface: 784.077
• Positive charged surface: 532.09
• Negative charged surface: 251.988
• Volume: 491.375
• Hydrophobic surface: 591.262
• Hydrophilic surface: 192.815

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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