PUBCHEM-ZINC03872028

MMsINC code: MMs03080915

• 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)=178.368 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: 0.0728044
• Sterimol/B1: 3.21339
• Sterimol/B2: 3.60661
• Sterimol/B3: 4.51526
• Sterimol/B4: 12.6522
• Sterimol/L: 20.0727

Surface and Volume Properties

• Accessible surface: 802.042
• Positive charged surface: 542.242
• Negative charged surface: 259.8
• Volume: 500.75
• Hydrophobic surface: 602.53
• Hydrophilic surface: 199.512

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