PUBCHEM-ZINC03872040

MMsINC code: MMs03080931

• Type: Neutral
• Formula: C₂₆H₃₇N₅O₆
• SMILES: O=C1NC(C(C)C)C(=O)N2C(CCC2)C(=O)NC(CCCCC(=O)NO)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C26H37N5O6/c1-16(2)22-26(36)31-14-8-12-20(31)25(35)27-18(11-6-7-13-21(32)30-37)23(33)28-19(24(34)29-22)15-17-9-4-3-5-10-17/h3-5,9-10,16,18-20,22,37H,6-8,11-15H2,1-2H3,(H,27,35)(H,28,33)(H,29,34)(H,30,32)/t18-,19-,20+,22+/m1/s1

Potential Energy
Epot(MMFF94)=205.501 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 515.611 g/mol
• logS: -4.00535
• SlogP: 0.40987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0811193
• Sterimol/B1: 3.39013
• Sterimol/B2: 3.52018
• Sterimol/B3: 4.60053
• Sterimol/B4: 12.4121
• Sterimol/L: 19.9536

Surface and Volume Properties

• Accessible surface: 785.817
• Positive charged surface: 522.6
• Negative charged surface: 263.217
• Volume: 489.5
• Hydrophobic surface: 514.82
• Hydrophilic surface: 270.997

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