NCID-ZINC04995415

MMsINC code: MMs02426104

• Type: Neutral
• Formula: C₂₃H₃₀N₅O₁₂P
• SMILES: P(OC1CC(OC1CO)N1C=C(C)C(=O)NC1=O)(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(OCCC#N)=O
• InChI: InChI=1/C23H30N5O12P/c1-12-8-27(22(33)25-20(12)31)18-6-14(30)17(39-18)11-37-41(35,36-5-3-4-24)40-15-7-19(38-16(15)10-29)28-9-13(2)21(32)26-23(28)34/h8-9,14-19,29-30H,3,5-7,10-11H2,1-2H3,(H,25,31,33)(H,26,32,34)/t14-,15-,16-,17+,18-,19-,41-/m1/s1

Potential Energy
Epot(MMFF94)=27.543 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.49 g/mol
• logS: -1.93505
• SlogP: -1.14922
• Reactive groups: 0

Topological Properties

• Globularity: 0.183793
• Sterimol/B1: 3.17387
• Sterimol/B2: 4.42383
• Sterimol/B3: 7.3571
• Sterimol/B4: 11.6046
• Sterimol/L: 16.2063

Surface and Volume Properties

• Accessible surface: 903.233
• Positive charged surface: 589.653
• Negative charged surface: 313.58
• Volume: 502.875
• Hydrophobic surface: 475.201
• Hydrophilic surface: 428.032

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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