NCID-ZINC05722286

MMsINC code: MMs02489200

• Type: Neutral
• Formula: C₂₅H₃₅N₅O₉
• SMILES: Oc1ccc(cc1)CC(NC(=O)C1N(CCC1)C(=O)C(N)CO)C(=O)N1CCCC1C(=O)NC(C(O)=O)CO
• InChI: InChI=1/C25H35N5O9/c26-16(12-31)23(36)29-9-1-3-19(29)21(34)27-17(11-14-5-7-15(33)8-6-14)24(37)30-10-2-4-20(30)22(35)28-18(13-32)25(38)39/h5-8,16-20,31-33H,1-4,9-13,26H2,(H,27,34)(H,28,35)(H,38,39)/t16-,17+,18+,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=181.198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.581 g/mol
• logS: -1.92314
• SlogP: -2.71723
• Reactive groups: 0

Topological Properties

• Globularity: 0.152932
• Sterimol/B1: 3.10888
• Sterimol/B2: 4.49167
• Sterimol/B3: 6.19063
• Sterimol/B4: 10.7146
• Sterimol/L: 17.2368

Surface and Volume Properties

• Accessible surface: 808.741
• Positive charged surface: 580.496
• Negative charged surface: 228.245
• Volume: 492
• Hydrophobic surface: 463.399
• Hydrophilic surface: 345.342

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• 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