CHEMSTAR-ZINC04109202

MMsINC code: MMs01103626

• Type: Neutral
• Formula: C₂₇H₃₆N₂O₆
• SMILES: O(C(=O)C)C1C2(C3N(CCC34C(N(c3cc(OC)ccc34)C)C1(O)C(OC)=O)CC=C2)CCCC
• InChI: InChI=1/C27H36N2O6/c1-6-7-11-25-12-8-14-29-15-13-26(21(25)29)19-10-9-18(33-4)16-20(19)28(3)22(26)27(32,24(31)34-5)23(25)35-17(2)30/h8-10,12,16,21-23,32H,6-7,11,13-15H2,1-5H3/t21-,22-,23+,25+,26+,27+/m0/s1

Potential Energy
Epot(MMFF94)=282.417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.593 g/mol
• logS: -4.47273
• SlogP: 2.4215
• Reactive groups: 0

Topological Properties

• Globularity: 0.259611
• Sterimol/B1: 2.1505
• Sterimol/B2: 3.13086
• Sterimol/B3: 6.36311
• Sterimol/B4: 12.5386
• Sterimol/L: 17.2284

Surface and Volume Properties

• Accessible surface: 710.521
• Positive charged surface: 559.245
• Negative charged surface: 151.276
• Volume: 459.5
• Hydrophobic surface: 606.941
• Hydrophilic surface: 103.58

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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