NCID-ZINC05048349

MMsINC code: MMs02432621

• Type: Neutral
• Formula: C₃₀H₃₇N₅O₅
• SMILES: O1C(NC(=O)C2C=C3C(N(C2)C)Cc2c4c3cccc4[nH]c2)(C)C(=O)N2C(CC(C)C)C(=O)N3C(CCC3)C12O
• InChI: InChI=1/C30H37N5O5/c1-16(2)11-23-27(37)34-10-6-9-24(34)30(39)35(23)28(38)29(3,40-30)32-26(36)18-12-20-19-7-5-8-21-25(19)17(14-31-21)13-22(20)33(4)15-18/h5,7-8,12,14,16,18,22-24,31,39H,6,9-11,13,15H2,1-4H3,(H,32,36)/t18-,22+,23+,24+,29-,30+/m0/s1

Potential Energy
Epot(MMFF94)=197.758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.656 g/mol
• logS: -5.30123
• SlogP: 1.79417
• Reactive groups: 0

Topological Properties

• Globularity: 0.048791
• Sterimol/B1: 2.91335
• Sterimol/B2: 3.40483
• Sterimol/B3: 4.79378
• Sterimol/B4: 9.35972
• Sterimol/L: 19.6754

Surface and Volume Properties

• Accessible surface: 809.647
• Positive charged surface: 575.479
• Negative charged surface: 229.243
• Volume: 510.125
• Hydrophobic surface: 608.459
• Hydrophilic surface: 201.188

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0