NCID-ZINC05462421

MMsINC code: MMs02464226

• Type: Neutral
• Formula: C₂₂H₃₅N₅O₈
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)C(O)C)C(=O)NC(C(=O)NC(CCCCN)C(O)=O)CO
• InChI: InChI=1/C22H35N5O8/c1-12(29)18(24)21(33)26-16(10-13-5-7-14(30)8-6-13)19(31)27-17(11-28)20(32)25-15(22(34)35)4-2-3-9-23/h5-8,12,15-18,28-30H,2-4,9-11,23-24H2,1H3,(H,25,32)(H,26,33)(H,27,31)(H,34,35)/t12-,15-,16-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=133.801 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.549 g/mol
• logS: -1.48167
• SlogP: -2.69693
• Reactive groups: 0

Topological Properties

• Globularity: 0.105253
• Sterimol/B1: 2.80741
• Sterimol/B2: 5.01759
• Sterimol/B3: 5.29036
• Sterimol/B4: 9.21988
• Sterimol/L: 19.4052

Surface and Volume Properties

• Accessible surface: 811.557
• Positive charged surface: 589.335
• Negative charged surface: 222.222
• Volume: 458.625
• Hydrophobic surface: 407.902
• Hydrophilic surface: 403.655

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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