CHEMBRIDGE-ZINC04702807

MMsINC code: MMs00778667

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₆
• SMILES: O=C1NC2C(NC1CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)CCCC2
• InChI: InChI=1/C20H25N3O6/c1-28-19(26)11-7-12(20(27)29-2)9-13(8-11)21-17(24)10-16-18(25)23-15-6-4-3-5-14(15)22-16/h7-9,14-16,22H,3-6,10H2,1-2H3,(H,21,24)(H,23,25)/t14-,15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=99.4795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.435 g/mol
• logS: -3.27662
• SlogP: 0.9876
• Reactive groups: 0

Topological Properties

• Globularity: 0.0859948
• Sterimol/B1: 1.99054
• Sterimol/B2: 4.3102
• Sterimol/B3: 5.09403
• Sterimol/B4: 9.36357
• Sterimol/L: 19.1588

Surface and Volume Properties

• Accessible surface: 689.251
• Positive charged surface: 517.687
• Negative charged surface: 171.564
• Volume: 370
• Hydrophobic surface: 501.904
• Hydrophilic surface: 187.347

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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