PUBCHEM-ZINC03639975

MMsINC code: MMs03030900

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₄
• SMILES: O=C1N(c2ccc(cc2NC(CC)CC)C(O)=O)C(CC1)(CN)CO
• InChI: InChI=1/C18H27N3O4/c1-3-13(4-2)20-14-9-12(17(24)25)5-6-15(14)21-16(23)7-8-18(21,10-19)11-22/h5-6,9,13,20,22H,3-4,7-8,10-11,19H2,1-2H3,(H,24,25)/t18-/m1/s1

Potential Energy
Epot(MMFF94)=118.298 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.431 g/mol
• logS: -2.02615
• SlogP: 1.8019
• Reactive groups: 0

Topological Properties

• Globularity: 0.348213
• Sterimol/B1: 2.34166
• Sterimol/B2: 3.02222
• Sterimol/B3: 7.28821
• Sterimol/B4: 8.37738
• Sterimol/L: 11.6707

Surface and Volume Properties

• Accessible surface: 572.198
• Positive charged surface: 396.218
• Negative charged surface: 175.98
• Volume: 336.625
• Hydrophobic surface: 319.798
• Hydrophilic surface: 252.4

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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