PUBCHEM-ZINC06906389

MMsINC code: MMs03896854

• Type: Neutral
• Formula: C₃₃H₃₈N₂O₇
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)c(OC)c1)Cc1ccccc1)cccc2
• InChI: InChI=1/C33H38N2O7/c1-38-27-18-23(19-28(39-2)31(27)40-3)30(32(36)34-24-14-8-5-9-15-24)35(20-22-12-6-4-7-13-22)33(37)29-21-41-25-16-10-11-17-26(25)42-29/h4,6-7,10-13,16-19,24,29-30H,5,8-9,14-15,20-21H2,1-3H3,(H,34,36)/t29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=259.255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.674 g/mol
• logS: -7.03171
• SlogP: 5.4331
• Reactive groups: 0

Topological Properties

• Globularity: 0.162598
• Sterimol/B1: 2.2163
• Sterimol/B2: 4.84609
• Sterimol/B3: 9.15605
• Sterimol/B4: 11.5527
• Sterimol/L: 19.7414

Surface and Volume Properties

• Accessible surface: 866.265
• Positive charged surface: 627.862
• Negative charged surface: 238.403
• Volume: 549.125
• Hydrophobic surface: 791.675
• Hydrophilic surface: 74.59

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0