PUBCHEM-ZINC04556816

MMsINC code: MMs03133648

• Type: Neutral
• Formula: C₂₁H₃₃N₃O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(N)CC(C)C)CC(C)C)C(O)=O
• InChI: InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=110.872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.511 g/mol
• logS: -4.20914
• SlogP: 1.40837
• Reactive groups: 0

Topological Properties

• Globularity: 0.106601
• Sterimol/B1: 2.91657
• Sterimol/B2: 4.05458
• Sterimol/B3: 5.33822
• Sterimol/B4: 8.27726
• Sterimol/L: 15.7506

Surface and Volume Properties

• Accessible surface: 670.285
• Positive charged surface: 434.543
• Negative charged surface: 235.743
• Volume: 401.5
• Hydrophobic surface: 363.144
• Hydrophilic surface: 307.141

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1