NCID-ZINC05496406

MMsINC code: MMs02467810

• Type: Neutral
• Formula: C₂₇H₄₂N₄O₆
• SMILES: O(N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O)C(=O)CNCCCCC
• InChI: InChI=1/C27H42N4O6/c1-4-5-9-14-28-18-24(32)37-31-15-10-13-23(31)26(34)29-21(17-20-11-7-6-8-12-20)25(33)30-22(27(35)36)16-19(2)3/h6-8,11-12,19,21-23,28H,4-5,9-10,13-18H2,1-3H3,(H,29,34)(H,30,33)(H,35,36)/t21-,22-,23-/m0/s1

Potential Energy
Epot(MMFF94)=140.829 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.655 g/mol
• logS: -5.38009
• SlogP: 2.03177
• Reactive groups: 0

Topological Properties

• Globularity: 0.110253
• Sterimol/B1: 2.78607
• Sterimol/B2: 4.76096
• Sterimol/B3: 5.59932
• Sterimol/B4: 11.1779
• Sterimol/L: 21.5431

Surface and Volume Properties

• Accessible surface: 876.44
• Positive charged surface: 623.41
• Negative charged surface: 253.03
• Volume: 520.25
• Hydrophobic surface: 642.745
• Hydrophilic surface: 233.695

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0