NCID-ZINC05545413

MMsINC code: MMs02473678

• Type: Neutral
• Formula: C₂₇H₄₁N₂O₁₀P
• SMILES: P(OCC)(OCC)(=O)CC(=O)C1C(=O)C(N(Cc2cc(OC)c(OC)cc2)C1=O)CCCNC(OC(C)(C)C)=O
• InChI: InChI=1/C27H41N2O10P/c1-8-37-40(34,38-9-2)17-20(30)23-24(31)19(11-10-14-28-26(33)39-27(3,4)5)29(25(23)32)16-18-12-13-21(35-6)22(15-18)36-7/h12-13,15,19,23H,8-11,14,16-17H2,1-7H3,(H,28,33)/t19-,23+/m0/s1

Potential Energy
Epot(MMFF94)=63.1083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.603 g/mol
• logS: -4.40362
• SlogP: 2.9362
• Reactive groups: 1

Topological Properties

• Globularity: 0.0511768
• Sterimol/B1: 2.46356
• Sterimol/B2: 2.5441
• Sterimol/B3: 5.24261
• Sterimol/B4: 17.2475
• Sterimol/L: 20.7891

Surface and Volume Properties

• Accessible surface: 974.761
• Positive charged surface: 709.036
• Negative charged surface: 265.725
• Volume: 545.875
• Hydrophobic surface: 697.055
• Hydrophilic surface: 277.706

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0