PUBCHEM-ZINC06228761

MMsINC code: MMs03623819

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅
• SMILES: O=C1\C=C\C2C(CCC2)C\C=C\C(=O)NCCC(NC(=O)C1)C(OC)=O
• InChI: InChI=1/C19H26N2O5/c1-26-19(25)16-10-11-20-17(23)7-3-6-13-4-2-5-14(13)8-9-15(22)12-18(24)21-16/h3,7-9,13-14,16H,2,4-6,10-12H2,1H3,(H,20,23)(H,21,24)/b7-3+,9-8+/t13-,14+,16-/m0/s1

Potential Energy
Epot(MMFF94)=135.204 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.426 g/mol
• logS: -4.26895
• SlogP: 1.0421
• Reactive groups: 1

Topological Properties

• Globularity: 0.123961
• Sterimol/B1: 2.27171
• Sterimol/B2: 2.82719
• Sterimol/B3: 5.9618
• Sterimol/B4: 7.12851
• Sterimol/L: 15.5064

Surface and Volume Properties

• Accessible surface: 562.434
• Positive charged surface: 418.228
• Negative charged surface: 144.206
• Volume: 343.125
• Hydrophobic surface: 443.448
• Hydrophilic surface: 118.986

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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