PUBCHEM-ZINC06931631

MMsINC code: MMs03905744

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₅
• SMILES: Oc1ccc(cc1)CC1NC(=O)C2N(CCC(NC(=O)C(O)C)C2)C1=O
• InChI: InChI=1/C18H23N3O5/c1-10(22)16(24)19-12-6-7-21-15(9-12)17(25)20-14(18(21)26)8-11-2-4-13(23)5-3-11/h2-5,10,12,14-15,22-23H,6-9H2,1H3,(H,19,24)(H,20,25)/t10-,12-,14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=122.546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.398 g/mol
• logS: -2.29557
• SlogP: -0.71033
• Reactive groups: 0

Topological Properties

• Globularity: 0.0842065
• Sterimol/B1: 2.1426
• Sterimol/B2: 3.37807
• Sterimol/B3: 4.66316
• Sterimol/B4: 7.31745
• Sterimol/L: 17.5549

Surface and Volume Properties

• Accessible surface: 586.979
• Positive charged surface: 374.303
• Negative charged surface: 212.676
• Volume: 331.5
• Hydrophobic surface: 354.683
• Hydrophilic surface: 232.296

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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