PUBCHEM-ZINC04097143

MMsINC code: MMs03090303

• Type: Neutral
• Formula: C₂₇H₃₁N₃O₉
• SMILES: Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)CNC(=O)c1cccc(O)c1O
• InChI: InChI=1/C27H31N3O9/c31-19-10-3-7-16(22(19)34)25(37)28-13-2-1-6-15(30-27(39)18-9-5-12-21(33)24(18)36)14-29-26(38)17-8-4-11-20(32)23(17)35/h3-5,7-12,15,27,30-36,39H,1-2,6,13-14H2,(H,28,37)(H,29,38)/t15-,27+/m0/s1

Potential Energy
Epot(MMFF94)=133.65 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.557 g/mol
• logS: -3.11812
• SlogP: 1.9951
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625011
• Sterimol/B1: 3.02273
• Sterimol/B2: 3.25103
• Sterimol/B3: 5.6468
• Sterimol/B4: 8.03565
• Sterimol/L: 24.2682

Surface and Volume Properties

• Accessible surface: 859.087
• Positive charged surface: 557.486
• Negative charged surface: 301.6
• Volume: 489.875
• Hydrophobic surface: 495.51
• Hydrophilic surface: 363.577

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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