PUBCHEM-ZINC04534000

MMsINC code: MMs03130856

• Type: Neutral
• Formula: C₁₄H₂₆N₄O₅
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCCCN)C)C
• InChI: InChI=1/C14H26N4O5/c1-8(12(20)17-9(2)14(22)23)16-13(21)11(18-10(3)19)6-4-5-7-15/h8-9,11H,4-7,15H2,1-3H3,(H,16,21)(H,17,20)(H,18,19)(H,22,23)/t8-,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=62.579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.385 g/mol
• logS: -1.06254
• SlogP: -1.2859
• Reactive groups: 0

Topological Properties

• Globularity: 0.0673591
• Sterimol/B1: 2.0025
• Sterimol/B2: 5.12509
• Sterimol/B3: 5.79404
• Sterimol/B4: 6.08636
• Sterimol/L: 18.3969

Surface and Volume Properties

• Accessible surface: 629.839
• Positive charged surface: 446.073
• Negative charged surface: 183.766
• Volume: 315.625
• Hydrophobic surface: 329.94
• Hydrophilic surface: 299.899

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