ANALYTICONDISCOVERY-ZINC04221799

MMsINC code: MMs00030175

• Type: Neutral
• Formula: C₂₇H₃₄N₄O₇
• SMILES: OC1C(NC(=O)CC2(CCCC2)CC(O)=O)C=C(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C27H34N4O7/c28-25(37)20(10-16-14-29-18-6-2-1-5-17(16)18)31-26(38)15-9-19(24(36)21(32)11-15)30-22(33)12-27(13-23(34)35)7-3-4-8-27/h1-2,5-6,9,14,19-21,24,29,32,36H,3-4,7-8,10-13H2,(H2,28,37)(H,30,33)(H,31,38)(H,34,35)/t19-,20-,21-,24-/m1/s1

Potential Energy
Epot(MMFF94)=109.772 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.59 g/mol
• logS: -4.39489
• SlogP: 0.64237
• Reactive groups: 0

Topological Properties

• Globularity: 0.131347
• Sterimol/B1: 2.93153
• Sterimol/B2: 4.7593
• Sterimol/B3: 5.52628
• Sterimol/B4: 10.2395
• Sterimol/L: 17.1752

Surface and Volume Properties

• Accessible surface: 827.617
• Positive charged surface: 538.024
• Negative charged surface: 285.687
• Volume: 484.25
• Hydrophobic surface: 474.766
• Hydrophilic surface: 352.851

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: 3
• Oprea's lead like rule: 0