NCID-ZINC05440135

MMsINC code: MMs02463156

• Type: Ionized
• Formula: C₂₇H₂₅NO₈
• SMILES: O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4c(cc(cc4)C)c3)C1(C)C([O-])C([NH+](C)C)C2O
• InChI: InChI=1/C27H24NO8/c1-10-5-6-12-11(7-10)8-13-16(20(12)30)22(32)17-15(29)9-14-24(18(17)21(13)31)35-26-23(33)19(28(3)4)25(34)27(14,2)36-26/h5-9,19,23,25-26,29-30,33H,1-4H3/q-1/p+1/t19-,23-,25-,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=110.414 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.496 g/mol
• logS: -5.72504
• SlogP: 1.28332
• Reactive groups: 0

Topological Properties

• Globularity: 0.0733406
• Sterimol/B1: 2.68693
• Sterimol/B2: 4.09818
• Sterimol/B3: 4.85972
• Sterimol/B4: 8.25733
• Sterimol/L: 18.5383

Surface and Volume Properties

• Accessible surface: 694.084
• Positive charged surface: 459.902
• Negative charged surface: 222.79
• Volume: 433.125
• Hydrophobic surface: 462.497
• Hydrophilic surface: 231.587

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0