ACROSORGANICS-ZINC04019705

MMsINC code: MMs00016514

• Type: Neutral
• Formula: C₂₀H₂₃N₇O₇
• SMILES: O=C1NC(=NC=2NCC(N(C1=2)C=O)CNc1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O)N
• InChI: InChI=1/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=68.1671 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.446 g/mol
• logS: -2.72506
• SlogP: -1.8099
• Reactive groups: 0

Topological Properties

• Globularity: 0.080951
• Sterimol/B1: 2.68105
• Sterimol/B2: 2.74456
• Sterimol/B3: 6.34674
• Sterimol/B4: 8.7818
• Sterimol/L: 17.0913

Surface and Volume Properties

• Accessible surface: 729.905
• Positive charged surface: 473.502
• Negative charged surface: 256.403
• Volume: 404.5
• Hydrophobic surface: 269.817
• Hydrophilic surface: 460.088

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 8
• 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