SIAL-ZINC04536820

MMsINC code: MMs03919439

• Type: Neutral
• Formula: C₂₇H₃₆N₆O₉
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(C(O)=O)C
• InChI: InChI=1/C27H36N6O9/c1-17(26(39)40)31-25(38)20-10-6-12-33(20)22(35)14-28-21(34)13-29-24(37)19-9-5-11-32(19)23(36)15-30-27(41)42-16-18-7-3-2-4-8-18/h2-4,7-8,17,19-20H,5-6,9-16H2,1H3,(H,28,34)(H,29,37)(H,30,41)(H,31,38)(H,39,40)/t17-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=128.414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.618 g/mol
• logS: -3.68651
• SlogP: -1.0171
• Reactive groups: 0

Topological Properties

• Globularity: 0.0247978
• Sterimol/B1: 2.39276
• Sterimol/B2: 4.94461
• Sterimol/B3: 5.56612
• Sterimol/B4: 12.1887
• Sterimol/L: 22.4489

Surface and Volume Properties

• Accessible surface: 983.561
• Positive charged surface: 671.129
• Negative charged surface: 312.433
• Volume: 535.125
• Hydrophobic surface: 639.107
• Hydrophilic surface: 344.454

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0