PUBCHEM-ZINC03872030

MMsINC code: MMs03080918

• Type: Neutral
• Formula: C₂₇H₃₈N₄O₆
• SMILES: O=C1NC(C(C)C)C(=O)N2C(CCC2)C(=O)NC(CCCCCC(O)=O)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C27H38N4O6/c1-17(2)23-27(37)31-15-9-13-21(31)26(36)28-19(12-7-4-8-14-22(32)33)24(34)29-20(25(35)30-23)16-18-10-5-3-6-11-18/h3,5-6,10-11,17,19-21,23H,4,7-9,12-16H2,1-2H3,(H,28,36)(H,29,34)(H,30,35)(H,32,33)/t19-,20-,21-,23+/m1/s1

Potential Energy
Epot(MMFF94)=223.302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.623 g/mol
• logS: -4.43446
• SlogP: 1.37917
• Reactive groups: 0

Topological Properties

• Globularity: 0.0871896
• Sterimol/B1: 2.84055
• Sterimol/B2: 4.90552
• Sterimol/B3: 6.92621
• Sterimol/B4: 9.22373
• Sterimol/L: 19.4645

Surface and Volume Properties

• Accessible surface: 786.274
• Positive charged surface: 537.687
• Negative charged surface: 248.586
• Volume: 487.75
• Hydrophobic surface: 573.422
• Hydrophilic surface: 212.852

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