SIAL-ZINC04544153

MMsINC code: MMs03921724

• Type: Neutral
• Formula: C₂₉H₄₅N₅O₈
• SMILES: Oc1ccc(cc1)CC(N)C(=O)N1CCCC1C(=O)NC(C(CC)C)C(=O)NC(C(=O)NC(CC(C)C)C(O)=O)CO
• InChI: InChI=1/C29H45N5O8/c1-5-17(4)24(27(39)32-22(15-35)25(37)31-21(29(41)42)13-16(2)3)33-26(38)23-7-6-12-34(23)28(40)20(30)14-18-8-10-19(36)11-9-18/h8-11,16-17,20-24,35-36H,5-7,12-15,30H2,1-4H3,(H,31,37)(H,32,39)(H,33,38)(H,41,42)/t17-,20-,21+,22+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=180.387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 591.706 g/mol
• logS: -4.48468
• SlogP: -0.12353
• Reactive groups: 0

Topological Properties

• Globularity: 0.036804
• Sterimol/B1: 1.969
• Sterimol/B2: 4.776
• Sterimol/B3: 4.95528
• Sterimol/B4: 9.3068
• Sterimol/L: 26.1463

Surface and Volume Properties

• Accessible surface: 947.364
• Positive charged surface: 652.622
• Negative charged surface: 294.742
• Volume: 567.25
• Hydrophobic surface: 577.971
• Hydrophilic surface: 369.393

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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