NCID-ZINC05430642

MMsINC code: MMs02460780

• Type: Neutral
• Formula: C₃₁H₃₈N₂O₅
• SMILES: O(C)c1cc2c3c([nH]c2cc1Cc1cc(OC)c(OC)cc1)C1(C2N(CC(C1)CC2CC)CC3)C(OC)=O
• InChI: InChI=1/C31H38N2O5/c1-6-20-12-19-16-31(30(34)38-5)28-22(9-10-33(17-19)29(20)31)23-15-26(36-3)21(14-24(23)32-28)11-18-7-8-25(35-2)27(13-18)37-4/h7-8,13-15,19-20,29,32H,6,9-12,16-17H2,1-5H3/t19-,20+,29+,31-/m0/s1

Potential Energy
Epot(MMFF94)=182.436 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.654 g/mol
• logS: -5.75216
• SlogP: 4.87174
• Reactive groups: 0

Topological Properties

• Globularity: 0.10308
• Sterimol/B1: 4.52955
• Sterimol/B2: 5.07848
• Sterimol/B3: 5.6337
• Sterimol/B4: 5.87391
• Sterimol/L: 19.8903

Surface and Volume Properties

• Accessible surface: 798.873
• Positive charged surface: 649.466
• Negative charged surface: 143.712
• Volume: 508
• Hydrophobic surface: 730.236
• Hydrophilic surface: 68.637

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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