ANALYTICONDISCOVERY-ZINC04221861

MMsINC code: MMs00030250

• Type: Neutral
• Formula: C₂₅H₃₅N₅O₆
• SMILES: OC1C(NC(=O)NC2CCCCC2)CC(O)(CC1O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C25H35N5O6/c26-22(33)18(10-14-13-27-17-9-5-4-8-16(14)17)29-23(34)25(36)11-19(21(32)20(31)12-25)30-24(35)28-15-6-2-1-3-7-15/h4-5,8-9,13,15,18-21,27,31-32,36H,1-3,6-7,10-12H2,(H2,26,33)(H,29,34)(H2,28,30,35)/t18-,19+,20-,21-,25+/m1/s1

Potential Energy
Epot(MMFF94)=79.2457 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.584 g/mol
• logS: -3.59063
• SlogP: -0.07233
• Reactive groups: 1

Topological Properties

• Globularity: 0.0555312
• Sterimol/B1: 2.69669
• Sterimol/B2: 3.48352
• Sterimol/B3: 5.3928
• Sterimol/B4: 10.2516
• Sterimol/L: 19.6552

Surface and Volume Properties

• Accessible surface: 797.033
• Positive charged surface: 558.103
• Negative charged surface: 235.037
• Volume: 469.5
• Hydrophobic surface: 495.975
• Hydrophilic surface: 301.058

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0