SIAL-ZINC04534134

MMsINC code: MMs03919115

• Type: Neutral
• Formula: C₃₂H₄₉N₅O₇
• SMILES: O1c2c(ccc(NC(=O)C(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)C(C)C)CC(C)C)CCCCN)c2)C(=CC1=O)C
• InChI: InChI=1/C32H49N5O7/c1-18(2)15-24(36-30(41)27(19(3)4)37-31(42)44-32(6,7)8)29(40)35-23(11-9-10-14-33)28(39)34-21-12-13-22-20(5)16-26(38)43-25(22)17-21/h12-13,16-19,23-24,27H,9-11,14-15,33H2,1-8H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t23-,24+,27+/m0/s1

Potential Energy
Epot(MMFF94)=159.887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.772 g/mol
• logS: -7.46649
• SlogP: 3.6414
• Reactive groups: 0

Topological Properties

• Globularity: 0.0789087
• Sterimol/B1: 5.38444
• Sterimol/B2: 5.67127
• Sterimol/B3: 6.23443
• Sterimol/B4: 10.1398
• Sterimol/L: 26.1133

Surface and Volume Properties

• Accessible surface: 1011.7
• Positive charged surface: 693.159
• Negative charged surface: 318.544
• Volume: 605.625
• Hydrophobic surface: 659.656
• Hydrophilic surface: 352.044

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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