SIAL-ZINC04565977

MMsINC code: MMs03923189

• Type: Neutral
• Formula: C₂₅H₂₇NO₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)cc(O)c1C(=O)CCc1cc(NC(=O)\C=C\C(O)=O)c(O)cc1
• InChI: InChI=1/C25H27NO13/c27-10-18-22(35)23(36)24(37)25(39-18)38-17-9-12(28)8-16(31)21(17)15(30)4-2-11-1-3-14(29)13(7-11)26-19(32)5-6-20(33)34/h1,3,5-9,18,22-25,27-29,31,35-37H,2,4,10H2,(H,26,32)(H,33,34)/b6-5+/t18-,22+,23+,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=161.555 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.485 g/mol
• logS: -2.43141
• SlogP: -0.62313
• Reactive groups: 0

Topological Properties

• Globularity: 0.125032
• Sterimol/B1: 2.30581
• Sterimol/B2: 2.98195
• Sterimol/B3: 8.20449
• Sterimol/B4: 8.63347
• Sterimol/L: 20.6668

Surface and Volume Properties

• Accessible surface: 832.027
• Positive charged surface: 553.304
• Negative charged surface: 278.724
• Volume: 463.75
• Hydrophobic surface: 366.204
• Hydrophilic surface: 465.823

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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