NCID-ZINC05462428

MMsINC code: MMs02464227

• 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)=135.944 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: 0.127923
• Sterimol/B1: 2.17138
• Sterimol/B2: 4.55914
• Sterimol/B3: 6.47108
• Sterimol/B4: 11.0126
• Sterimol/L: 18.8668

Surface and Volume Properties

• Accessible surface: 827.578
• Positive charged surface: 590.617
• Negative charged surface: 236.961
• Volume: 460.375
• Hydrophobic surface: 419.415
• Hydrophilic surface: 408.163

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