IBS-ZINC02131329

MMsINC code: MMs01792983

• Type: Neutral
• Formula: C₂₇H₃₀N₄O₆
• SMILES: O(C)c1cc(ccc1OC)CCN1C(=O)C2C(C(NC23c2c(NC3=O)c(C)c(cc2)C)CC(=O)N)C1=O
• InChI: InChI=1/C27H30N4O6/c1-13-5-7-16-23(14(13)2)29-26(35)27(16)22-21(17(30-27)12-20(28)32)24(33)31(25(22)34)10-9-15-6-8-18(36-3)19(11-15)37-4/h5-8,11,17,21-22,30H,9-10,12H2,1-4H3,(H2,28,32)(H,29,35)/t17-,21+,22-,27+/m0/s1

Potential Energy
Epot(MMFF94)=130.86 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.559 g/mol
• logS: -4.46584
• SlogP: 1.47061
• Reactive groups: 0

Topological Properties

• Globularity: 0.087574
• Sterimol/B1: 2.00091
• Sterimol/B2: 3.43095
• Sterimol/B3: 5.3496
• Sterimol/B4: 12.0263
• Sterimol/L: 18.2882

Surface and Volume Properties

• Accessible surface: 759.254
• Positive charged surface: 527.848
• Negative charged surface: 231.406
• Volume: 465.875
• Hydrophobic surface: 523.242
• Hydrophilic surface: 236.012

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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