SIAL-ZINC04544053

MMsINC code: MMs03921699

• Type: Neutral
• Formula: C₃₀H₃₅N₅O₅
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C30H35N5O5/c1-19(33-29(39)24(31)16-22-12-14-23(36)15-13-22)28(38)35-26(18-21-10-6-3-7-11-21)30(40)34-25(27(32)37)17-20-8-4-2-5-9-20/h2-15,19,24-26,36H,16-18,31H2,1H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)/t19-,24+,25-,26-/m0/s1

Potential Energy
Epot(MMFF94)=160.858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 545.64 g/mol
• logS: -5.53154
• SlogP: 0.70691
• Reactive groups: 0

Topological Properties

• Globularity: 0.108216
• Sterimol/B1: 2.1904
• Sterimol/B2: 4.98955
• Sterimol/B3: 7.08775
• Sterimol/B4: 9.04076
• Sterimol/L: 21.4549

Surface and Volume Properties

• Accessible surface: 872.265
• Positive charged surface: 523.3
• Negative charged surface: 348.965
• Volume: 527.375
• Hydrophobic surface: 597.228
• Hydrophilic surface: 275.037

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 2
• Oprea's lead like rule: 0