NCID-ZINC06005070

MMsINC code: MMs02515720

• Type: Neutral
• Formula: C₂₇H₃₄N₆O₆
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC1CC(=O)NCCCC(NC(=O)C(NC1=O)Cc1ccccc1)C(=O)N
• InChI: InChI=1/C27H34N6O6/c28-19(13-17-8-10-18(34)11-9-17)25(37)32-22-15-23(35)30-12-4-7-20(24(29)36)31-26(38)21(33-27(22)39)14-16-5-2-1-3-6-16/h1-3,5-6,8-11,19-22,34H,4,7,12-15,28H2,(H2,29,36)(H,30,35)(H,31,38)(H,32,37)(H,33,39)/t19-,20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=301.715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.605 g/mol
• logS: -3.98183
• SlogP: -1.25556
• Reactive groups: 0

Topological Properties

• Globularity: 0.104686
• Sterimol/B1: 2.34263
• Sterimol/B2: 3.93815
• Sterimol/B3: 4.4482
• Sterimol/B4: 11.1034
• Sterimol/L: 18.3418

Surface and Volume Properties

• Accessible surface: 756.222
• Positive charged surface: 531.092
• Negative charged surface: 225.131
• Volume: 491.25
• Hydrophobic surface: 516.984
• Hydrophilic surface: 239.238

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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