SIAL-ZINC04544961

MMsINC code: MMs03921936

• Type: Neutral
• Formula: C₂₃H₃₀N₆O₇
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)CNC(=O)CCCC(O)=O)CCCNC(N)=N)c2)C(=CC1=O)C
• InChI: InChI=1/C23H30N6O7/c1-13-10-21(34)36-17-11-14(7-8-15(13)17)28-22(35)16(4-3-9-26-23(24)25)29-19(31)12-27-18(30)5-2-6-20(32)33/h7-8,10-11,16H,2-6,9,12H2,1H3,(H,27,30)(H,28,35)(H,29,31)(H,32,33)(H4,24,25,26)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=57.4036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.528 g/mol
• logS: -4.33416
• SlogP: 0.06657
• Reactive groups: 0

Topological Properties

• Globularity: 0.0158346
• Sterimol/B1: 2.63604
• Sterimol/B2: 3.4531
• Sterimol/B3: 6.03708
• Sterimol/B4: 9.36422
• Sterimol/L: 24.8497

Surface and Volume Properties

• Accessible surface: 857.086
• Positive charged surface: 564.193
• Negative charged surface: 292.893
• Volume: 453.75
• Hydrophobic surface: 426.719
• Hydrophilic surface: 430.367

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0