NCID-ZINC05546001

MMsINC code: MMs02473885

• Type: Neutral
• Formula: C₃₁H₃₂N₂O₈
• SMILES: O1CC2C(C(c3c(cc4OCOc4c3)C2Nc2ccc(N3CCOCC3)cc2)c2cc(OC)c(O)c(OC)c2)C1=O
• InChI: InChI=1/C31H32N2O8/c1-36-25-11-17(12-26(37-2)30(25)34)27-20-13-23-24(41-16-40-23)14-21(20)29(22-15-39-31(35)28(22)27)32-18-3-5-19(6-4-18)33-7-9-38-10-8-33/h3-6,11-14,22,27-29,32,34H,7-10,15-16H2,1-2H3/t22-,27+,28+,29-/m1/s1

Potential Energy
Epot(MMFF94)=235.658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 560.603 g/mol
• logS: -5.07819
• SlogP: 4.1581
• Reactive groups: 0

Topological Properties

• Globularity: 0.142476
• Sterimol/B1: 2.95015
• Sterimol/B2: 3.32058
• Sterimol/B3: 8.1883
• Sterimol/B4: 10.0651
• Sterimol/L: 20.1516

Surface and Volume Properties

• Accessible surface: 823.123
• Positive charged surface: 622.721
• Negative charged surface: 200.402
• Volume: 508.25
• Hydrophobic surface: 613.016
• Hydrophilic surface: 210.107

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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