MICROSOURCE-ZINC03873092

MMsINC code: MMs02188201

• Type: Neutral
• Formula: C₂₈H₃₇N₅O₇
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C28H37N5O7/c1-17(2)12-23(28(39)40)33-27(38)22(14-18-6-4-3-5-7-18)32-25(36)16-30-24(35)15-31-26(37)21(29)13-19-8-10-20(34)11-9-19/h3-11,17,21-23,34H,12-16,29H2,1-2H3,(H,30,35)(H,31,37)(H,32,36)(H,33,38)(H,39,40)/t21-,22+,23+/m1/s1

Potential Energy
Epot(MMFF94)=150.436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 555.632 g/mol
• logS: -4.82423
• SlogP: -0.16266
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473091
• Sterimol/B1: 2.55427
• Sterimol/B2: 4.24451
• Sterimol/B3: 7.21944
• Sterimol/B4: 7.25975
• Sterimol/L: 25.9635

Surface and Volume Properties

• Accessible surface: 918.073
• Positive charged surface: 589.264
• Negative charged surface: 328.809
• Volume: 525.5
• Hydrophobic surface: 551.877
• Hydrophilic surface: 366.196

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 3
• Oprea's lead like rule: 0