PUBCHEM-ZINC06600102

MMsINC code: MMs03815346

• Type: Neutral
• Formula: C₃₀H₄₀N₂O₇
• SMILES: O1c2c(OCC1C(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)c(OC)cc1)CCCOCC)cccc2
• InChI: InChI=1/C30H40N2O7/c1-4-37-18-10-17-32(30(34)27-20-38-24-13-8-9-14-25(24)39-27)28(29(33)31-22-11-6-5-7-12-22)21-15-16-23(35-2)26(19-21)36-3/h8-9,13-16,19,22,27-28H,4-7,10-12,17-18,20H2,1-3H3,(H,31,33)/t27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=199.068 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.657 g/mol
• logS: -5.88505
• SlogP: 4.3845
• Reactive groups: 0

Topological Properties

• Globularity: 0.180796
• Sterimol/B1: 2.57256
• Sterimol/B2: 3.16693
• Sterimol/B3: 7.2093
• Sterimol/B4: 13.4291
• Sterimol/L: 19.4678

Surface and Volume Properties

• Accessible surface: 898.152
• Positive charged surface: 691.643
• Negative charged surface: 206.508
• Volume: 525.625
• Hydrophobic surface: 810.349
• Hydrophilic surface: 87.803

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