NCID-ZINC05883002

MMsINC code: MMs02509285

• Type: Neutral
• Formula: C₃₀H₄₈N₆O₆
• SMILES: OC(=O)C(NC(=O)C1N(CCC1)CC(NC(=O)C(NC(=O)C(N)CC(C)C)CC(=O)N)Cc1ccccc1)C(CC)C
• InChI: InChI=1/C30H48N6O6/c1-5-19(4)26(30(41)42)35-29(40)24-12-9-13-36(24)17-21(15-20-10-7-6-8-11-20)33-28(39)23(16-25(32)37)34-27(38)22(31)14-18(2)3/h6-8,10-11,18-19,21-24,26H,5,9,12-17,31H2,1-4H3,(H2,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t19-,21-,22-,23-,24+,26+/m1/s1

Potential Energy
Epot(MMFF94)=138.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 588.75 g/mol
• logS: -5.04096
• SlogP: 0.52737
• Reactive groups: 0

Topological Properties

• Globularity: 0.103513
• Sterimol/B1: 2.32662
• Sterimol/B2: 5.53805
• Sterimol/B3: 6.60268
• Sterimol/B4: 8.33334
• Sterimol/L: 22.0891

Surface and Volume Properties

• Accessible surface: 900.111
• Positive charged surface: 627.199
• Negative charged surface: 272.911
• Volume: 578.75
• Hydrophobic surface: 577.154
• Hydrophilic surface: 322.957

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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