NCID-ZINC05808558

MMsINC code: MMs02498605

• Type: Neutral
• Formula: C₂₇H₃₉N₂O₇P
• SMILES: P(OCC)(OCC)(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)Cc1ccc(OC)cc1
• InChI: InChI=1/C27H39N2O7P/c1-6-35-37(32,36-7-2)25(18-21-13-15-23(33-5)16-14-21)29-26(30)24(17-20(3)4)28-27(31)34-19-22-11-9-8-10-12-22/h8-16,20,24-25H,6-7,17-19H2,1-5H3,(H,28,31)(H,29,30)/t24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=121.025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.59 g/mol
• logS: -5.77556
• SlogP: 4.48337
• Reactive groups: 0

Topological Properties

• Globularity: 0.109323
• Sterimol/B1: 3.48394
• Sterimol/B2: 5.76603
• Sterimol/B3: 6.12459
• Sterimol/B4: 6.94309
• Sterimol/L: 22.5663

Surface and Volume Properties

• Accessible surface: 856.918
• Positive charged surface: 583.975
• Negative charged surface: 272.942
• Volume: 514.625
• Hydrophobic surface: 678.177
• Hydrophilic surface: 178.741

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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