NCID-ZINC05440133

MMsINC code: MMs02463153

• Type: Neutral
• Formula: C₂₇H₂₅NO₈
• SMILES: O1C2Oc3c(cc(O)c4c3C(=O)c3c(C4=O)c(O)c4c(cc(cc4)C)c3)C1(C)C(O)C(N(C)C)C2O
• InChI: InChI=1/C27H25NO8/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/h5-9,19,23,25-26,29-30,33-34H,1-4H3/t19-,23+,25-,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=198.926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 491.496 g/mol
• logS: -5.67791
• SlogP: 2.26222
• Reactive groups: 0

Topological Properties

• Globularity: 0.0964207
• Sterimol/B1: 2.91633
• Sterimol/B2: 3.86632
• Sterimol/B3: 5.30242
• Sterimol/B4: 7.96687
• Sterimol/L: 18.0899

Surface and Volume Properties

• Accessible surface: 698.165
• Positive charged surface: 485.984
• Negative charged surface: 201.663
• Volume: 432.25
• Hydrophobic surface: 466.348
• Hydrophilic surface: 231.817

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• 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