ANALYTICONDISCOVERY-ZINC04221827

MMsINC code: MMs00030215

• Type: Neutral
• Formula: C₂₀H₂₆N₄O₇
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C)C=C(CC1O)C(=O)NC(CCC(O)=O)C(=O)N
• InChI: InChI=1/C20H26N4O7/c1-10-2-4-12(5-3-10)22-20(31)24-14-8-11(9-15(25)17(14)28)19(30)23-13(18(21)29)6-7-16(26)27/h2-5,8,13-15,17,25,28H,6-7,9H2,1H3,(H2,21,29)(H,23,30)(H,26,27)(H2,22,24,31)/t13-,14+,15+,17+/m0/s1

Potential Energy
Epot(MMFF94)=61.8008 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.449 g/mol
• logS: -2.57386
• SlogP: -0.62808
• Reactive groups: 0

Topological Properties

• Globularity: 0.0564318
• Sterimol/B1: 3.02884
• Sterimol/B2: 3.71768
• Sterimol/B3: 4.51947
• Sterimol/B4: 8.6853
• Sterimol/L: 20.9078

Surface and Volume Properties

• Accessible surface: 733.109
• Positive charged surface: 465.247
• Negative charged surface: 267.863
• Volume: 390.875
• Hydrophobic surface: 363.113
• Hydrophilic surface: 369.996

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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