ANALYTICONDISCOVERY-ZINC04277846

MMsINC code: MMs00035384

• Type: Neutral
• Formula: C₂₉H₃₇N₅O₆
• SMILES: O(C)c1ccc(cc1)CC(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)NC1CCCCC1)C(OC)=O
• InChI: InChI=1/C29H37N5O6/c1-39-23-12-10-20(11-13-23)17-24(28(37)40-2)32-26(35)25-19-33(27(36)21-7-6-14-30-18-21)15-16-34(25)29(38)31-22-8-4-3-5-9-22/h6-7,10-14,18,22,24-25H,3-5,8-9,15-17,19H2,1-2H3,(H,31,38)(H,32,35)/t24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=186.418 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 551.644 g/mol
• logS: -4.15515
• SlogP: 2.15937
• Reactive groups: 0

Topological Properties

• Globularity: 0.0710155
• Sterimol/B1: 2.37607
• Sterimol/B2: 5.19111
• Sterimol/B3: 7.35162
• Sterimol/B4: 11.3581
• Sterimol/L: 19.4305

Surface and Volume Properties

• Accessible surface: 859.919
• Positive charged surface: 664.992
• Negative charged surface: 194.927
• Volume: 523.375
• Hydrophobic surface: 749.68
• Hydrophilic surface: 110.239

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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