CHEMSTAR-ZINC04015545

MMsINC code: MMs01086935

• Type: Neutral
• Formula: C₃₁H₃₅N₃O₈
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(=O)NC(C(O)C)C(OC)=O
• InChI: InChI=1/C31H35N3O8/c1-20(35)27(30(39)41-2)34-29(38)25(18-22-13-15-24(36)16-14-22)32-28(37)26(17-21-9-5-3-6-10-21)33-31(40)42-19-23-11-7-4-8-12-23/h3-16,20,25-27,35-36H,17-19H2,1-2H3,(H,32,37)(H,33,40)(H,34,38)/t20-,25+,26+,27-/m0/s1

Potential Energy
Epot(MMFF94)=151.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 577.634 g/mol
• logS: -5.7826
• SlogP: 2.26214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641003
• Sterimol/B1: 2.48655
• Sterimol/B2: 5.4337
• Sterimol/B3: 6.66356
• Sterimol/B4: 8.49359
• Sterimol/L: 23.0898

Surface and Volume Properties

• Accessible surface: 902.712
• Positive charged surface: 572.164
• Negative charged surface: 330.548
• Volume: 542.875
• Hydrophobic surface: 690.028
• Hydrophilic surface: 212.684

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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